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

C17H21N3O3S3 — CID 2998400

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1csc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C17H21N3O3S3/c1-12-11-24-17(18-12)25-13(2)16(21)19-14-5-7-15(8-6-14)26(22,23)20-9-3-4-10-20/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyICQBOIZEMDTLOJ-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.36
Rot. Bonds6

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

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 2998400) has the molecular formula C17H21N3O3S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID2998400
Molecular FormulaC17H21N3O3S3
Molecular Weight411.57 g/mol
Exact Mass411.07
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1csc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C17H21N3O3S3/c1-12-11-24-17(18-12)25-13(2)16(21)19-14-5-7-15(8-6-14)26(22,23)20-9-3-4-10-20/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyICQBOIZEMDTLOJ-UHFFFAOYSA-N
XLogP3.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.36
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-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 2998400) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is Cc1csc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is ICQBOIZEMDTLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S3/c1-12-11-24-17(18-12)25-13(2)16(21)19-14-5-7-15(8-6-14)26(22,23)20-9-3-4-10-20/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,21).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 411.57 g/mol, XLogP of 3.36, 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-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 2998400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).