N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide

C20H26N4O4S2 — CID 75554450

IUPACN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2csc(C)n2)cc1
InChIInChI=1S/C20H26N4O4S2/c1-3-19(25)23-15-6-8-17(9-7-15)30(27,28)24-12-4-5-18(24)20(26)21-11-10-16-13-29-14(2)22-16/h6-9,13,18H,3-5,10-12H2,1-2H3,(H,21,26)(H,23,25)
InChIKeyFBZAIAVNXLMHHE-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.31
Rot. Bonds8

About N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 75554450) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID75554450
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC NameN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2csc(C)n2)cc1
InChIInChI=1S/C20H26N4O4S2/c1-3-19(25)23-15-6-8-17(9-7-15)30(27,28)24-12-4-5-18(24)20(26)21-11-10-16-13-29-14(2)22-16/h6-9,13,18H,3-5,10-12H2,1-2H3,(H,21,26)(H,23,25)
InChIKeyFBZAIAVNXLMHHE-UHFFFAOYSA-N
XLogP2.31
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 75554209
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[4-(propanoylamino)phenyl]sulfonyl-1,3-thiazolidine-4-carboxamide
CID 75554377
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50831293
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxamide
CID 50831255
(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 46385719
1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554182
(2R)-1-(4-ethoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50829110
1-(benzenesulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554371
1-(4-ethoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554424
1-(benzenesulfonyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 46532670
1-(3-chlorophenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554214
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 75554450) is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2csc(C)n2)cc1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FBZAIAVNXLMHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-3-19(25)23-15-6-8-17(9-7-15)30(27,28)24-12-4-5-18(24)20(26)21-11-10-16-13-29-14(2)22-16/h6-9,13,18H,3-5,10-12H2,1-2H3,(H,21,26)(H,23,25).
What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide?
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 75554450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).