N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C21H20F2N4O2S — CID 59455639

IUPACN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C21H20F2N4O2S/c22-14-4-5-17(28)19(23)18(14)21-27-16(10-30-21)20(29)26-15-9-25-7-6-13(15)11-2-1-3-12(24)8-11/h4-7,9-12,28H,1-3,8,24H2,(H,26,29)/t11-,12+/m1/s1
InChIKeyZDIGQJCRPWOLQL-NEPJUHHUSA-N
MW430.48 g/mol
LogP4.43
Rot. Bonds4

About N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455639) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455639
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C21H20F2N4O2S/c22-14-4-5-17(28)19(23)18(14)21-27-16(10-30-21)20(29)26-15-9-25-7-6-13(15)11-2-1-3-12(24)8-11/h4-7,9-12,28H,1-3,8,24H2,(H,26,29)/t11-,12+/m1/s1
InChIKeyZDIGQJCRPWOLQL-NEPJUHHUSA-N
XLogP4.43
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455639) is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZDIGQJCRPWOLQL-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c22-14-4-5-17(28)19(23)18(14)21-27-16(10-30-21)20(29)26-15-9-25-7-6-13(15)11-2-1-3-12(24)8-11/h4-7,9-12,28H,1-3,8,24H2,(H,26,29)/t11-,12+/m1/s1.
What are the key properties of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).