1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide

C20H24N4O4S3 — CID 53114838

IUPAC1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)NCc3cccs3)c(C)n2C)sc1C(=O)N1CCOCC1
InChIInChI=1S/C20H24N4O4S3/c1-13-18(20(25)24-6-8-28-9-7-24)30-19(22-13)16-11-17(14(2)23(16)3)31(26,27)21-12-15-5-4-10-29-15/h4-5,10-11,21H,6-9,12H2,1-3H3
InChIKeyBZMLHIYUNZLGQB-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.78
Rot. Bonds6

About 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide

1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide (PubChem CID 53114838) has the molecular formula C20H24N4O4S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide
PubChem CID53114838
Molecular FormulaC20H24N4O4S3
Molecular Weight480.64 g/mol
Exact Mass480.10
IUPAC Name1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)NCc3cccs3)c(C)n2C)sc1C(=O)N1CCOCC1
InChIInChI=1S/C20H24N4O4S3/c1-13-18(20(25)24-6-8-28-9-7-24)30-19(22-13)16-11-17(14(2)23(16)3)31(26,27)21-12-15-5-4-10-29-15/h4-5,10-11,21H,6-9,12H2,1-3H3
InChIKeyBZMLHIYUNZLGQB-UHFFFAOYSA-N
XLogP2.78
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide?
The IUPAC name of 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide (CID 53114838) is 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)NCc3cccs3)c(C)n2C)sc1C(=O)N1CCOCC1.
What is the InChIKey of 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide?
The InChIKey is BZMLHIYUNZLGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S3/c1-13-18(20(25)24-6-8-28-9-7-24)30-19(22-13)16-11-17(14(2)23(16)3)31(26,27)21-12-15-5-4-10-29-15/h4-5,10-11,21H,6-9,12H2,1-3H3.
What are the key properties of 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide?
1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide has a molecular weight of 480.64 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 53114838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).