6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C35H48N6O3S — CID 144624843

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCCC1(NC(=O)C2CCC(NC(=O)c3cnc(Nc4ccc5ncsc5c4)cc3NC(C)C)CC2)CC2CC(C)CC(O)(C2)C1
InChIInChI=1S/C35H48N6O3S/c1-5-34(16-23-12-22(4)15-35(44,17-23)19-34)41-32(42)24-6-8-25(9-7-24)40-33(43)27-18-36-31(14-29(27)38-21(2)3)39-26-10-11-28-30(13-26)45-20-37-28/h10-11,13-14,18,20-25,44H,5-9,12,15-17,19H2,1-4H3,(H,40,43)(H,41,42)(H2,36,38,39)
InChIKeyNDTDQMQSVWNHSQ-UHFFFAOYSA-N
MW632.88 g/mol
LogP6.77
Rot. Bonds9

About 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 144624843) has the molecular formula C35H48N6O3S and a molecular weight of 632.88 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID144624843
Molecular FormulaC35H48N6O3S
Molecular Weight632.88 g/mol
Exact Mass632.35
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCCC1(NC(=O)C2CCC(NC(=O)c3cnc(Nc4ccc5ncsc5c4)cc3NC(C)C)CC2)CC2CC(C)CC(O)(C2)C1
InChIInChI=1S/C35H48N6O3S/c1-5-34(16-23-12-22(4)15-35(44,17-23)19-34)41-32(42)24-6-8-25(9-7-24)40-33(43)27-18-36-31(14-29(27)38-21(2)3)39-26-10-11-28-30(13-26)45-20-37-28/h10-11,13-14,18,20-25,44H,5-9,12,15-17,19H2,1-4H3,(H,40,43)(H,41,42)(H2,36,38,39)
InChIKeyNDTDQMQSVWNHSQ-UHFFFAOYSA-N
XLogP6.77
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide with MolForge

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Related Compounds

6-(1,3-benzothiazol-6-ylamino)-N-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
CID 144624924
6-(1,3-benzothiazol-6-ylamino)-N-[4-(2,3-dihydropyridine-5-carbonylamino)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123812090
6-(1,3-benzothiazol-6-ylamino)-N-[(3R)-3-(cyclopentanecarbonylamino)butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
CID 144624892
6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
CID 90155464
6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123936594
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)pyridine-3-carboxylic acid
CID 90134418
6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-N-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-ylmethyl)pyridine-3-carboxamide
CID 144624824
6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
CID 123325142
6-(1,3-benzothiazol-6-ylamino)-4-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 90155320
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide
CID 123548518
6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide
CID 144624908
6-(1,3-benzothiazol-6-ylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-methylpyridine-3-carboxamide
CID 131704459

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 144624843) is 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CCC1(NC(=O)C2CCC(NC(=O)c3cnc(Nc4ccc5ncsc5c4)cc3NC(C)C)CC2)CC2CC(C)CC(O)(C2)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is NDTDQMQSVWNHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O3S/c1-5-34(16-23-12-22(4)15-35(44,17-23)19-34)41-32(42)24-6-8-25(9-7-24)40-33(43)27-18-36-31(14-29(27)38-21(2)3)39-26-10-11-28-30(13-26)45-20-37-28/h10-11,13-14,18,20-25,44H,5-9,12,15-17,19H2,1-4H3,(H,40,43)(H,41,42)(H2,36,38,39).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 632.88 g/mol, XLogP of 6.77, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-N-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 144624843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).