N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H21ClF2N4OS — CID 59455622

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(Cl)c3F)n2)C1
InChIInChI=1S/C22H21ClF2N4OS/c1-11-6-12(8-13(26)7-11)14-4-5-27-9-17(14)28-21(30)18-10-31-22(29-18)19-16(24)3-2-15(23)20(19)25/h2-5,9-13H,6-8,26H2,1H3,(H,28,30)/t11-,12+,13-/m0/s1
InChIKeyQFGXSSFSKIVBOP-XQQFMLRXSA-N
MW462.95 g/mol
LogP5.62
Rot. Bonds4

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455622) has the molecular formula C22H21ClF2N4OS and a molecular weight of 462.95 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455622
Molecular FormulaC22H21ClF2N4OS
Molecular Weight462.95 g/mol
Exact Mass462.11
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(Cl)c3F)n2)C1
InChIInChI=1S/C22H21ClF2N4OS/c1-11-6-12(8-13(26)7-11)14-4-5-27-9-17(14)28-21(30)18-10-31-22(29-18)19-16(24)3-2-15(23)20(19)25/h2-5,9-13H,6-8,26H2,1H3,(H,28,30)/t11-,12+,13-/m0/s1
InChIKeyQFGXSSFSKIVBOP-XQQFMLRXSA-N
XLogP5.62
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 59455622) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(Cl)c3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QFGXSSFSKIVBOP-XQQFMLRXSA-N. The full InChI is InChI=1S/C22H21ClF2N4OS/c1-11-6-12(8-13(26)7-11)14-4-5-27-9-17(14)28-21(30)18-10-31-22(29-18)19-16(24)3-2-15(23)20(19)25/h2-5,9-13H,6-8,26H2,1H3,(H,28,30)/t11-,12+,13-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 462.95 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-chloro-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).