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

C21H20F2N4OS — CID 59455685

IUPACN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C21H20F2N4OS/c22-15-5-2-6-16(23)19(15)21-27-18(11-29-21)20(28)26-17-10-25-8-7-14(17)12-3-1-4-13(24)9-12/h2,5-8,10-13H,1,3-4,9,24H2,(H,26,28)/t12-,13+/m1/s1
InChIKeyLYAZTMOXEBYWIS-OLZOCXBDSA-N
MW414.48 g/mol
LogP4.72
Rot. Bonds4

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

N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455685) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455685
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C21H20F2N4OS/c22-15-5-2-6-16(23)19(15)21-27-18(11-29-21)20(28)26-17-10-25-8-7-14(17)12-3-1-4-13(24)9-12/h2,5-8,10-13H,1,3-4,9,24H2,(H,26,28)/t12-,13+/m1/s1
InChIKeyLYAZTMOXEBYWIS-OLZOCXBDSA-N
XLogP4.72
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 59455685) is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LYAZTMOXEBYWIS-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c22-15-5-2-6-16(23)19(15)21-27-18(11-29-21)20(28)26-17-10-25-8-7-14(17)12-3-1-4-13(24)9-12/h2,5-8,10-13H,1,3-4,9,24H2,(H,26,28)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 4.72, 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)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).