5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide

C27H22ClFN6O2S — CID 168885420

IUPAC5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3ccc(-c4ncccn4)cc32)[C@@H]1O)c1ncc(Cl)s1
InChIInChI=1S/C27H22ClFN6O2S/c28-22-14-32-27(38-22)26(37)34-19-7-3-8-20(23(19)36)35-21-13-15(24-30-11-4-12-31-24)9-10-18(21)33-25(35)16-5-1-2-6-17(16)29/h1-2,4-6,9-14,19-20,23,36H,3,7-8H2,(H,34,37)/t19-,20+,23+/m0/s1
InChIKeyNVQJQKSBUHESGE-MIZPHKNDSA-N
MW549.03 g/mol
LogP5.29
Rot. Bonds5

About 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide

5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 168885420) has the molecular formula C27H22ClFN6O2S and a molecular weight of 549.03 g/mol. Its IUPAC name is 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
PubChem CID168885420
Molecular FormulaC27H22ClFN6O2S
Molecular Weight549.03 g/mol
Exact Mass548.12
IUPAC Name5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3ccc(-c4ncccn4)cc32)[C@@H]1O)c1ncc(Cl)s1
InChIInChI=1S/C27H22ClFN6O2S/c28-22-14-32-27(38-22)26(37)34-19-7-3-8-20(23(19)36)35-21-13-15(24-30-11-4-12-31-24)9-10-18(21)33-25(35)16-5-1-2-6-17(16)29/h1-2,4-6,9-14,19-20,23,36H,3,7-8H2,(H,34,37)/t19-,20+,23+/m0/s1
InChIKeyNVQJQKSBUHESGE-MIZPHKNDSA-N
XLogP5.29
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide (CID 168885420) is 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3ccc(-c4ncccn4)cc32)[C@@H]1O)c1ncc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is NVQJQKSBUHESGE-MIZPHKNDSA-N. The full InChI is InChI=1S/C27H22ClFN6O2S/c28-22-14-32-27(38-22)26(37)34-19-7-3-8-20(23(19)36)35-21-13-15(24-30-11-4-12-31-24)9-10-18(21)33-25(35)16-5-1-2-6-17(16)29/h1-2,4-6,9-14,19-20,23,36H,3,7-8H2,(H,34,37)/t19-,20+,23+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 549.03 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).