N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide

C51H58N14O2S2 — CID 142483467

IUPACN-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1nc(NC(=O)c2ccc3nc(N4CCC(C(C)(C)C)CC4)sc3c2)ccc1CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(NC4CCCCC4)sc3c2)n1
InChIInChI=1S/C51H58N14O2S2/c1-30(2)64-28-52-62-46(64)44-32(17-20-43(58-44)60-48(67)34-16-19-38-41(27-34)69-50(57-38)63-23-21-35(22-24-63)51(4,5)6)25-31(3)65-29-53-61-45(65)39-13-10-14-42(55-39)59-47(66)33-15-18-37-40(26-33)68-49(56-37)54-36-11-8-7-9-12-36/h10,13-20,26-31,35-36H,7-9,11-12,21-25H2,1-6H3,(H,54,56)(H,55,59,66)(H,58,60,67)
InChIKeyZTCRMTLYCSSGKA-UHFFFAOYSA-N
MW963.25 g/mol
LogP11.11
Rot. Bonds13

About N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide

N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 142483467) has the molecular formula C51H58N14O2S2 and a molecular weight of 963.25 g/mol. Its IUPAC name is N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID142483467
Molecular FormulaC51H58N14O2S2
Molecular Weight963.25 g/mol
Exact Mass962.43
IUPAC NameN-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1nc(NC(=O)c2ccc3nc(N4CCC(C(C)(C)C)CC4)sc3c2)ccc1CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(NC4CCCCC4)sc3c2)n1
InChIInChI=1S/C51H58N14O2S2/c1-30(2)64-28-52-62-46(64)44-32(17-20-43(58-44)60-48(67)34-16-19-38-41(27-34)69-50(57-38)63-23-21-35(22-24-63)51(4,5)6)25-31(3)65-29-53-61-45(65)39-13-10-14-42(55-39)59-47(66)33-15-18-37-40(26-33)68-49(56-37)54-36-11-8-7-9-12-36/h10,13-20,26-31,35-36H,7-9,11-12,21-25H2,1-6H3,(H,54,56)(H,55,59,66)(H,58,60,67)
InChIKeyZTCRMTLYCSSGKA-UHFFFAOYSA-N
XLogP11.11
TPSA186.45 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.25
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008802
US11248001, Example 241
CID 154653813
US11248001, Example 36
CID 154653444
US11248001, Example 325
CID 154653535
US11248001, Example 23
CID 154653619
US11248001, Example 31
CID 154653921
2-cyclopropyl-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 135387115
5-fluoro-2-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 135387526
2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 135387656
5-fluoro-2-(methylamino)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 137360550
2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 137360557
5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 138507339

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide (CID 142483467) is N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1nc(NC(=O)c2ccc3nc(N4CCC(C(C)(C)C)CC4)sc3c2)ccc1CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(NC4CCCCC4)sc3c2)n1.
What is the InChIKey of N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZTCRMTLYCSSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N14O2S2/c1-30(2)64-28-52-62-46(64)44-32(17-20-43(58-44)60-48(67)34-16-19-38-41(27-34)69-50(57-38)63-23-21-35(22-24-63)51(4,5)6)25-31(3)65-29-53-61-45(65)39-13-10-14-42(55-39)59-47(66)33-15-18-37-40(26-33)68-49(56-37)54-36-11-8-7-9-12-36/h10,13-20,26-31,35-36H,7-9,11-12,21-25H2,1-6H3,(H,54,56)(H,55,59,66)(H,58,60,67).
What are the key properties of N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide?
N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 963.25 g/mol, XLogP of 11.11, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[1-[6-[[2-(4-tert-butylpiperidin-1-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-(cyclohexylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 142483467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).