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

C22H22F2N4O2S — CID 59455700

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C22H22F2N4O2S/c1-11-6-12(8-13(25)7-11)14-4-5-26-9-16(14)27-21(30)17-10-31-22(28-17)19-15(23)2-3-18(29)20(19)24/h2-5,9-13,29H,6-8,25H2,1H3,(H,27,30)/t11-,12+,13-/m0/s1
InChIKeyRVWXAVUDYXCGNZ-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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455700) 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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455700
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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C22H22F2N4O2S/c1-11-6-12(8-13(25)7-11)14-4-5-26-9-16(14)27-21(30)17-10-31-22(28-17)19-15(23)2-3-18(29)20(19)24/h2-5,9-13,29H,6-8,25H2,1H3,(H,27,30)/t11-,12+,13-/m0/s1
InChIKeyRVWXAVUDYXCGNZ-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-3-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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455700) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-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-3-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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(O)c3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RVWXAVUDYXCGNZ-XQQFMLRXSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-11-6-12(8-13(25)7-11)14-4-5-26-9-16(14)27-21(30)17-10-31-22(28-17)19-15(23)2-3-18(29)20(19)24/h2-5,9-13,29H,6-8,25H2,1H3,(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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-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-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).