N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C21H21FN4O2S — CID 59455619

IUPACN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1
InChIInChI=1S/C21H21FN4O2S/c22-17-5-4-14(27)9-16(17)21-26-19(11-29-21)20(28)25-18-10-24-7-6-15(18)12-2-1-3-13(23)8-12/h4-7,9-13,27H,1-3,8,23H2,(H,25,28)/t12-,13+/m1/s1
InChIKeyRHTSPHOQKINCLF-OLZOCXBDSA-N
MW412.49 g/mol
LogP4.29
Rot. Bonds4

About N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455619) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455619
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1
InChIInChI=1S/C21H21FN4O2S/c22-17-5-4-14(27)9-16(17)21-26-19(11-29-21)20(28)25-18-10-24-7-6-15(18)12-2-1-3-13(23)8-12/h4-7,9-13,27H,1-3,8,23H2,(H,25,28)/t12-,13+/m1/s1
InChIKeyRHTSPHOQKINCLF-OLZOCXBDSA-N
XLogP4.29
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.29
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)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455619) is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide is N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3cc(O)ccc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RHTSPHOQKINCLF-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-17-5-4-14(27)9-16(17)21-26-19(11-29-21)20(28)25-18-10-24-7-6-15(18)12-2-1-3-13(23)8-12/h4-7,9-13,27H,1-3,8,23H2,(H,25,28)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 4.29, 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-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).