1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C20H22N4O3S2 — CID 45210781

IUPAC1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCCC2C(=O)NCc2cccs2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C20H22N4O3S2/c1-13-16-8-7-15(29(2,26)27)11-17(16)23-20(22-13)24-9-3-6-18(24)19(25)21-12-14-5-4-10-28-14/h4-5,7-8,10-11,18H,3,6,9,12H2,1-2H3,(H,21,25)
InChIKeyNKDRJHREGIIUGP-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.69
Rot. Bonds5

About 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 45210781) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID45210781
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCCC2C(=O)NCc2cccs2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C20H22N4O3S2/c1-13-16-8-7-15(29(2,26)27)11-17(16)23-20(22-13)24-9-3-6-18(24)19(25)21-12-14-5-4-10-28-14/h4-5,7-8,10-11,18H,3,6,9,12H2,1-2H3,(H,21,25)
InChIKeyNKDRJHREGIIUGP-UHFFFAOYSA-N
XLogP2.69
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 45176431
(2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 124756104
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45168013
N-methyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 42322211
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 45177780
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42169453
1-[2-fluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 91952060
(2S)-1-(4-chlorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 92865542
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 45177308

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 45210781) is 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1nc(N2CCCC2C(=O)NCc2cccs2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is NKDRJHREGIIUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-13-16-8-7-15(29(2,26)27)11-17(16)23-20(22-13)24-9-3-6-18(24)19(25)21-12-14-5-4-10-28-14/h4-5,7-8,10-11,18H,3,6,9,12H2,1-2H3,(H,21,25).
What are the key properties of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45210781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).