1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one

C22H22ClN5OS — CID 54586114

IUPAC1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)s4)n3)C2)c2ccccc21
InChIInChI=1S/C22H22ClN5OS/c1-2-27-16-7-3-4-8-17(16)28(22(27)29)15-6-5-13-26(14-15)20-11-12-24-21(25-20)18-9-10-19(23)30-18/h3-4,7-12,15H,2,5-6,13-14H2,1H3/t15-/m0/s1
InChIKeyNGYLGKJFTFTOSD-HNNXBMFYSA-N
MW439.97 g/mol
LogP4.84
Rot. Bonds4

About 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one

1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one (PubChem CID 54586114) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one
PubChem CID54586114
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)s4)n3)C2)c2ccccc21
InChIInChI=1S/C22H22ClN5OS/c1-2-27-16-7-3-4-8-17(16)28(22(27)29)15-6-5-13-26(14-15)20-11-12-24-21(25-20)18-9-10-19(23)30-18/h3-4,7-12,15H,2,5-6,13-14H2,1H3/t15-/m0/s1
InChIKeyNGYLGKJFTFTOSD-HNNXBMFYSA-N
XLogP4.84
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one (CID 54586114) is 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)s4)n3)C2)c2ccccc21.
What is the InChIKey of 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is NGYLGKJFTFTOSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-2-27-16-7-3-4-8-17(16)28(22(27)29)15-6-5-13-26(14-15)20-11-12-24-21(25-20)18-9-10-19(23)30-18/h3-4,7-12,15H,2,5-6,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 439.97 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(5-chlorothiophen-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 54586114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).