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

C23H27N9OS — CID 144624824

IUPAC6-(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
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC1CCc2nnnn2CC1
InChIInChI=1S/C23H27N9OS/c1-14(2)27-19-10-21(28-16-4-5-18-20(9-16)34-13-26-18)24-12-17(19)23(33)25-11-15-3-6-22-29-30-31-32(22)8-7-15/h4-5,9-10,12-15H,3,6-8,11H2,1-2H3,(H,25,33)(H2,24,27,28)
InChIKeyHCMXMSLOAFVEDY-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.62
Rot. Bonds7

About 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

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 (PubChem CID 144624824) has the molecular formula C23H27N9OS and a molecular weight of 477.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID144624824
Molecular FormulaC23H27N9OS
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name6-(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
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC1CCc2nnnn2CC1
InChIInChI=1S/C23H27N9OS/c1-14(2)27-19-10-21(28-16-4-5-18-20(9-16)34-13-26-18)24-12-17(19)23(33)25-11-15-3-6-22-29-30-31-32(22)8-7-15/h4-5,9-10,12-15H,3,6-8,11H2,1-2H3,(H,25,33)(H2,24,27,28)
InChIKeyHCMXMSLOAFVEDY-UHFFFAOYSA-N
XLogP3.62
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 123936594
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-[(1S,3S)-3-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide;ethane
CID 144624924
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide
CID 123318265
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)pyridine-3-carboxylic acid
CID 90134418
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxycyclopentyl)amino]pyridine-3-carboxamide
CID 90155180
[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 71667710
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 118410802
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 123832047
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155078
6-(1,3-benzothiazol-6-ylamino)-4-[(2-hydroxy-1-phenylethyl)amino]-N-methylpyridine-3-carboxamide
CID 123325142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC1CCc2nnnn2CC1.
What is the InChIKey of 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?
The InChIKey is HCMXMSLOAFVEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9OS/c1-14(2)27-19-10-21(28-16-4-5-18-20(9-16)34-13-26-18)24-12-17(19)23(33)25-11-15-3-6-22-29-30-31-32(22)8-7-15/h4-5,9-10,12-15H,3,6-8,11H2,1-2H3,(H,25,33)(H2,24,27,28).
What are the key properties of 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?
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 has a molecular weight of 477.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144624824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).