6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide

C24H28FN5O2S — CID 90155464

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCCC1F
InChIInChI=1S/C24H28FN5O2S/c25-18-2-1-3-19(18)30-21-11-23(28-15-6-9-20-22(10-15)33-13-27-20)26-12-17(21)24(32)29-14-4-7-16(31)8-5-14/h6,9-14,16,18-19,31H,1-5,7-8H2,(H,29,32)(H2,26,28,30)
InChIKeyVZIHBPBGMKFELG-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.77
Rot. Bonds6

About 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide (PubChem CID 90155464) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
PubChem CID90155464
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCCC1F
InChIInChI=1S/C24H28FN5O2S/c25-18-2-1-3-19(18)30-21-11-23(28-15-6-9-20-22(10-15)33-13-27-20)26-12-17(21)24(32)29-14-4-7-16(31)8-5-14/h6,9-14,16,18-19,31H,1-5,7-8H2,(H,29,32)(H2,26,28,30)
InChIKeyVZIHBPBGMKFELG-UHFFFAOYSA-N
XLogP4.77
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(4-fluorocyclohexyl)amino]-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 90155320
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)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155078
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide
CID 90155089
4-(1,3-benzothiazol-6-ylamino)cyclohexan-1-ol
CID 107803944
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 90155005
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-[4-[(3-ethyl-1-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)carbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 144624843

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide (CID 90155464) is 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide is O=C(NC1CCC(O)CC1)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCCC1F.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
The InChIKey is VZIHBPBGMKFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c25-18-2-1-3-19(18)30-21-11-23(28-15-6-9-20-22(10-15)33-13-27-20)26-12-17(21)24(32)29-14-4-7-16(31)8-5-14/h6,9-14,16,18-19,31H,1-5,7-8H2,(H,29,32)(H2,26,28,30).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.77, 6 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-[(2-fluorocyclopentyl)amino]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 90155464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).