6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide

C27H29FN6O4S — CID 90155474

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(C(=O)NCCO)cc1
InChIInChI=1S/C27H29FN6O4S/c1-27(2,38)23(28)14-31-26(37)19-13-30-24(34-18-7-8-20-22(11-18)39-15-32-20)12-21(19)33-17-5-3-16(4-6-17)25(36)29-9-10-35/h3-8,11-13,15,23,35,38H,9-10,14H2,1-2H3,(H,29,36)(H,31,37)(H2,30,33,34)/t23-/m1/s1
InChIKeyYRCAYLBIVVCPEJ-HSZRJFAPSA-N
MW552.63 g/mol
LogP3.74
Rot. Bonds11

About 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide (PubChem CID 90155474) has the molecular formula C27H29FN6O4S and a molecular weight of 552.63 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide
PubChem CID90155474
Molecular FormulaC27H29FN6O4S
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(C(=O)NCCO)cc1
InChIInChI=1S/C27H29FN6O4S/c1-27(2,38)23(28)14-31-26(37)19-13-30-24(34-18-7-8-20-22(11-18)39-15-32-20)12-21(19)33-17-5-3-16(4-6-17)25(36)29-9-10-35/h3-8,11-13,15,23,35,38H,9-10,14H2,1-2H3,(H,29,36)(H,31,37)(H2,30,33,34)/t23-/m1/s1
InChIKeyYRCAYLBIVVCPEJ-HSZRJFAPSA-N
XLogP3.74
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-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

CID 90155396
CID 90155396
CID 131704459
CID 131704459
CID 156013713
CID 156013713
CID 1258198
CID 1258198
CID 11581455
CID 11581455
CID 90134669
CID 90134669
CID 90155107
CID 90155107
CID 90155292
CID 90155292
CID 90155293
CID 90155293
CID 90155311
CID 90155311
CID 90155375
CID 90155375
CID 90155411
CID 90155411

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide (CID 90155474) is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(C(=O)NCCO)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide?
The InChIKey is YRCAYLBIVVCPEJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29FN6O4S/c1-27(2,38)23(28)14-31-26(37)19-13-30-24(34-18-7-8-20-22(11-18)39-15-32-20)12-21(19)33-17-5-3-16(4-6-17)25(36)29-9-10-35/h3-8,11-13,15,23,35,38H,9-10,14H2,1-2H3,(H,29,36)(H,31,37)(H2,30,33,34)/t23-/m1/s1.
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(2-hydroxyethylcarbamoyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 90155474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).