N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C40H40N12O3S3 — CID 143665790

IUPACN-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)C1(N)CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19N7OS.C20H21N5O2S2/c28-19(25-15-11-22-6-5-17(15)27-9-7-21-8-10-27)16-12-29-20(26-16)18-23-13-3-1-2-4-14(13)24-18;21-19(27)20(22)7-9-25(10-8-20)15-5-2-1-4-13(15)23-17(26)14-12-29-18(24-14)16-6-3-11-28-16/h1-6,11-12,21H,7-10H2,(H,23,24)(H,25,28);1-6,11-12H,7-10,22H2,(H2,21,27)(H,23,26)
InChIKeyUUWHIPROMLLUKT-UHFFFAOYSA-N
MW833.04 g/mol
LogP5.65
Rot. Bonds9

About N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 143665790) has the molecular formula C40H40N12O3S3 and a molecular weight of 833.04 g/mol. Its IUPAC name is N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID143665790
Molecular FormulaC40H40N12O3S3
Molecular Weight833.04 g/mol
Exact Mass832.25
IUPAC NameN-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)C1(N)CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19N7OS.C20H21N5O2S2/c28-19(25-15-11-22-6-5-17(15)27-9-7-21-8-10-27)16-12-29-20(26-16)18-23-13-3-1-2-4-14(13)24-18;21-19(27)20(22)7-9-25(10-8-20)15-5-2-1-4-13(15)23-17(26)14-12-29-18(24-14)16-6-3-11-28-16/h1-6,11-12,21H,7-10H2,(H,23,24)(H,25,28);1-6,11-12H,7-10,22H2,(H2,21,27)(H,23,26)
InChIKeyUUWHIPROMLLUKT-UHFFFAOYSA-N
XLogP5.65
TPSA213.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
3-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 71678463
8-[2-[6-(1,3-Benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-4-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 117778069
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-c]pyridin-3-ylethanone
CID 124037273
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-c]pyridin-1-ylethanone
CID 124037274
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-methylimidazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129052240
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129052264
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129052272
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052276
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 129052299
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129052414
2-[2-[2-(1H-benzimidazol-2-yl)ethyl-butylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052579

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 143665790) is N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is NC(=O)C1(N)CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UUWHIPROMLLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS.C20H21N5O2S2/c28-19(25-15-11-22-6-5-17(15)27-9-7-21-8-10-27)16-12-29-20(26-16)18-23-13-3-1-2-4-14(13)24-18;21-19(27)20(22)7-9-25(10-8-20)15-5-2-1-4-13(15)23-17(26)14-12-29-18(24-14)16-6-3-11-28-16/h1-6,11-12,21H,7-10H2,(H,23,24)(H,25,28);1-6,11-12H,7-10,22H2,(H2,21,27)(H,23,26).
What are the key properties of N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 833.04 g/mol, XLogP of 5.65, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).