1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

C21H26N4O4S2 — CID 53138748

IUPAC1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)n(C)c2)o1
InChIInChI=1S/C21H26N4O4S2/c1-14-7-8-16(29-14)12-22-31(27,28)17-11-18(24(3)13-17)20-23-15(2)19(30-20)21(26)25-9-5-4-6-10-25/h7-8,11,13,22H,4-6,9-10,12H2,1-3H3
InChIKeyQJOJBTBSXOTGNK-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.46
Rot. Bonds6

About 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (PubChem CID 53138748) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
PubChem CID53138748
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)n(C)c2)o1
InChIInChI=1S/C21H26N4O4S2/c1-14-7-8-16(29-14)12-22-31(27,28)17-11-18(24(3)13-17)20-23-15(2)19(30-20)21(26)25-9-5-4-6-10-25/h7-8,11,13,22H,4-6,9-10,12H2,1-3H3
InChIKeyQJOJBTBSXOTGNK-UHFFFAOYSA-N
XLogP3.46
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The IUPAC name of 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (CID 53138748) is 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is Cc1ccc(CNS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)n(C)c2)o1.
What is the InChIKey of 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The InChIKey is QJOJBTBSXOTGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-14-7-8-16(29-14)12-22-31(27,28)17-11-18(24(3)13-17)20-23-15(2)19(30-20)21(26)25-9-5-4-6-10-25/h7-8,11,13,22H,4-6,9-10,12H2,1-3H3.
What are the key properties of 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide has a molecular weight of 462.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 53138748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).