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

C22H22F2N4O2S — CID 135957085

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cc(O)cc3F)n2)C1
InChIInChI=1S/C22H22F2N4O2S/c1-11-4-12(6-13(25)5-11)15-2-3-26-9-18(15)27-21(30)19-10-31-22(28-19)20-16(23)7-14(29)8-17(20)24/h2-3,7-13,29H,4-6,25H2,1H3,(H,27,30)/t11-,12+,13-/m0/s1
InChIKeyNPIIOAIPYXDRBZ-XQQFMLRXSA-N
MW444.51 g/mol
LogP4.67
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 135957085) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID135957085
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cc(O)cc3F)n2)C1
InChIInChI=1S/C22H22F2N4O2S/c1-11-4-12(6-13(25)5-11)15-2-3-26-9-18(15)27-21(30)19-10-31-22(28-19)20-16(23)7-14(29)8-17(20)24/h2-3,7-13,29H,4-6,25H2,1H3,(H,27,30)/t11-,12+,13-/m0/s1
InChIKeyNPIIOAIPYXDRBZ-XQQFMLRXSA-N
XLogP4.67
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 135957085) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cc(O)cc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NPIIOAIPYXDRBZ-XQQFMLRXSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-11-4-12(6-13(25)5-11)15-2-3-26-9-18(15)27-21(30)19-10-31-22(28-19)20-16(23)7-14(29)8-17(20)24/h2-3,7-13,29H,4-6,25H2,1H3,(H,27,30)/t11-,12+,13-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.67, 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,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135957085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).