2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C16H19N3O3S3 — CID 4781030

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1
InChIInChI=1S/C16H19N3O3S3/c1-12-10-23-16(17-12)24-11-15(20)18-13-5-4-6-14(9-13)25(21,22)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,20)
InChIKeyKSOAAPSTQLWAHC-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.97
Rot. Bonds6

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4781030) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4781030
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1
InChIInChI=1S/C16H19N3O3S3/c1-12-10-23-16(17-12)24-11-15(20)18-13-5-4-6-14(9-13)25(21,22)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,20)
InChIKeyKSOAAPSTQLWAHC-UHFFFAOYSA-N
XLogP2.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4781030) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KSOAAPSTQLWAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-12-10-23-16(17-12)24-11-15(20)18-13-5-4-6-14(9-13)25(21,22)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,20).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 397.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4781030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).