1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C16H19N3O4S2 — CID 146617687

IUPAC1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)C2CN=C(N3CCC(C(N)=O)C3)S2)c1
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)12-4-2-3-10(7-12)14(20)13-8-18-16(24-13)19-6-5-11(9-19)15(17)21/h2-4,7,11,13H,5-6,8-9H2,1H3,(H2,17,21)
InChIKeyYMQNHLOYMOPCBC-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.55
Rot. Bonds4

About 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 146617687) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID146617687
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)C2CN=C(N3CCC(C(N)=O)C3)S2)c1
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)12-4-2-3-10(7-12)14(20)13-8-18-16(24-13)19-6-5-11(9-19)15(17)21/h2-4,7,11,13H,5-6,8-9H2,1H3,(H2,17,21)
InChIKeyYMQNHLOYMOPCBC-UHFFFAOYSA-N
XLogP0.55
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 146617687) is 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is CS(=O)(=O)c1cccc(C(=O)C2CN=C(N3CCC(C(N)=O)C3)S2)c1.
What is the InChIKey of 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is YMQNHLOYMOPCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-25(22,23)12-4-2-3-10(7-12)14(20)13-8-18-16(24-13)19-6-5-11(9-19)15(17)21/h2-4,7,11,13H,5-6,8-9H2,1H3,(H2,17,21).
What are the key properties of 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylsulfonylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 146617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).