(5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone

C20H18ClN3OS — CID 53137570

IUPAC(5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H18ClN3OS/c21-18-9-8-17(26-18)20(25)24-12-4-7-15(13-24)16-10-11-22-19(23-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,15H,4,7,12-13H2
InChIKeyGTSDRCVZONFGOR-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.88
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 53137570) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID53137570
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name(5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H18ClN3OS/c21-18-9-8-17(26-18)20(25)24-12-4-7-15(13-24)16-10-11-22-19(23-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,15H,4,7,12-13H2
InChIKeyGTSDRCVZONFGOR-UHFFFAOYSA-N
XLogP4.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-((1S)-2-Amino-1-(2,4-dichlorobenzyl)ethyl)-5-(2-(methylamino)pyrimidin-4-YL)thiophene-2-carboxamide
CID 16043304
PfGSK3/PfPK6-IN-2
CID 165437253
N-(2,4-dichlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11502369
N-(2,4-dichlorophenethyl)-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
CID 11567357
N-((R)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414422
N-((S)-1-(2,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414447
N-((S)-4-amino-1-(2,4-dichlorophenyl)butan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414470
N-((R)-1-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414530
N-(1-amino-3-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414579
2-{4-[(3-Chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-1-piperazinyl}pyrimidine
CID 1246051
6-(4-Chlorophenyl)-2-(dimethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232999
2-chloro-N-[4-(2-thienyl)-2-pyrimidinyl]benzenecarboxamide
CID 3421246

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 53137570) is (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)s1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is GTSDRCVZONFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c21-18-9-8-17(26-18)20(25)24-12-4-7-15(13-24)16-10-11-22-19(23-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,15H,4,7,12-13H2.
What are the key properties of (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 383.90 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53137570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).