6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C21H25N5O2S — CID 90155292

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIInChI=1S/C21H25N5O2S/c1-21(2,28)7-8-22-20(27)15-11-23-19(10-17(15)25-13-3-4-13)26-14-5-6-16-18(9-14)29-12-24-16/h5-6,9-13,28H,3-4,7-8H2,1-2H3,(H,22,27)(H2,23,25,26)
InChIKeyDMFIGSKKOIDXMB-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.90
Rot. Bonds8

About 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 90155292) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID90155292
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIInChI=1S/C21H25N5O2S/c1-21(2,28)7-8-22-20(27)15-11-23-19(10-17(15)25-13-3-4-13)26-14-5-6-16-18(9-14)29-12-24-16/h5-6,9-13,28H,3-4,7-8H2,1-2H3,(H,22,27)(H2,23,25,26)
InChIKeyDMFIGSKKOIDXMB-UHFFFAOYSA-N
XLogP3.90
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155396
N-(6-acetamido-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 958632
N-[Benzo[d]thiazol-2-yl]nicotinamide
CID 571618
6-[(1,3-Benzothiazol-6-Yl)amino]-4-{[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]amino}-N-Methylpyridine-3-Carboxamide
CID 131704459
6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 156013713
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 1258198
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-6-piperidin-1ylnicotinamide
CID 11581455
5-(1,3-Benzothiazol-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582944
5-(1,3-Benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582946
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3,4,5-trifluorophenyl)amino]-3-pyridine carboxamide
CID 54765287
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)nicotinamide
CID 57394068
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57401063

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 90155292) is 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is DMFIGSKKOIDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-21(2,28)7-8-22-20(27)15-11-23-19(10-17(15)25-13-3-4-13)26-14-5-6-16-18(9-14)29-12-24-16/h5-6,9-13,28H,3-4,7-8H2,1-2H3,(H,22,27)(H2,23,25,26).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 90155292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).