tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C59H68N12O10S2 — CID 158444580

IUPACtert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cccc(OCC3CCCO3)c21.Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCNCC3)n2)c2cccc(OCC3CCCO3)c21
InChIInChI=1S/C32H38N6O6S.C27H30N6O4S/c1-32(2,3)44-31(41)37-14-11-20(12-15-37)22-10-13-33-17-23(22)34-28(39)29-35-26(19-45-29)38-24-8-5-9-25(27(24)36(4)30(38)40)43-18-21-7-6-16-42-21;1-32-24-21(5-2-6-22(24)37-15-18-4-3-13-36-18)33(27(32)35)23-16-38-26(31-23)25(34)30-20-14-29-12-9-19(20)17-7-10-28-11-8-17/h5,8-10,13,17,19-21H,6-7,11-12,14-16,18H2,1-4H3,(H,34,39);2,5-6,9,12,14,16-18,28H,3-4,7-8,10-11,13,15H2,1H3,(H,30,34)
InChIKeyHDFREWBIULFMJT-UHFFFAOYSA-N
MW1169.40 g/mol
LogP8.56
Rot. Bonds14

About tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 158444580) has the molecular formula C59H68N12O10S2 and a molecular weight of 1169.40 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID158444580
Molecular FormulaC59H68N12O10S2
Molecular Weight1169.40 g/mol
Exact Mass1168.46
IUPAC Nametert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cccc(OCC3CCCO3)c21.Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCNCC3)n2)c2cccc(OCC3CCCO3)c21
InChIInChI=1S/C32H38N6O6S.C27H30N6O4S/c1-32(2,3)44-31(41)37-14-11-20(12-15-37)22-10-13-33-17-23(22)34-28(39)29-35-26(19-45-29)38-24-8-5-9-25(27(24)36(4)30(38)40)43-18-21-7-6-16-42-21;1-32-24-21(5-2-6-22(24)37-15-18-4-3-13-36-18)33(27(32)35)23-16-38-26(31-23)25(34)30-20-14-29-12-9-19(20)17-7-10-28-11-8-17/h5,8-10,13,17,19-21H,6-7,11-12,14-16,18H2,1-4H3,(H,34,39);2,5-6,9,12,14,16-18,28H,3-4,7-8,10-11,13,15H2,1H3,(H,30,34)
InChIKeyHDFREWBIULFMJT-UHFFFAOYSA-N
XLogP8.56
TPSA242.11 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.40
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 59635375
tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 59635447
Tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59635453
4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 59635458
Tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate
CID 59635465
4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 70828044
4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 72344247
methane;2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-4-[(3-methyloxetan-3-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-5-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 157117016
2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;methane;2-(4-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 157186311
2-(4-hydroxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-4-[[(2S)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-5-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(3-methyl-2-oxo-4H-quinazolin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 157665652
2-(4-hydroxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;methane;2-(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-methyl-2-oxoimidazo[4,5-c]pyridin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-4-[[(2S)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 159038284
2-(1-methyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-4-(oxan-4-ylmethoxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-4-(oxan-4-yloxy)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(3-methyl-2-oxo-4H-quinazolin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 159172671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 158444580) is tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cccc(OCC3CCCO3)c21.Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3C3CCNCC3)n2)c2cccc(OCC3CCCO3)c21.
What is the InChIKey of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is HDFREWBIULFMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S.C27H30N6O4S/c1-32(2,3)44-31(41)37-14-11-20(12-15-37)22-10-13-33-17-23(22)34-28(39)29-35-26(19-45-29)38-24-8-5-9-25(27(24)36(4)30(38)40)43-18-21-7-6-16-42-21;1-32-24-21(5-2-6-22(24)37-15-18-4-3-13-36-18)33(27(32)35)23-16-38-26(31-23)25(34)30-20-14-29-12-9-19(20)17-7-10-28-11-8-17/h5,8-10,13,17,19-21H,6-7,11-12,14-16,18H2,1-4H3,(H,34,39);2,5-6,9,12,14,16-18,28H,3-4,7-8,10-11,13,15H2,1H3,(H,30,34).
What are the key properties of tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 1169.40 g/mol, XLogP of 8.56, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperidine-1-carboxylate;4-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperidin-4-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158444580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).