(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C16H21N3O3S3 — CID 9454335

IUPAC(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](SC1=NCCS1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H21N3O3S3/c1-12(24-16-17-8-11-23-16)15(20)18-13-4-6-14(7-5-13)25(21,22)19-9-2-3-10-19/h4-7,12H,2-3,8-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyYSTOAZRZVOJIHB-LBPRGKRZSA-N
MW399.56 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 9454335) has the molecular formula C16H21N3O3S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID9454335
Molecular FormulaC16H21N3O3S3
Molecular Weight399.56 g/mol
Exact Mass399.07
IUPAC Name(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](SC1=NCCS1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H21N3O3S3/c1-12(24-16-17-8-11-23-16)15(20)18-13-4-6-14(7-5-13)25(21,22)19-9-2-3-10-19/h4-7,12H,2-3,8-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyYSTOAZRZVOJIHB-LBPRGKRZSA-N
XLogP2.63
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide
CID 9454357
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 17403739
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25038009
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 26726601
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 9454335) is (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](SC1=NCCS1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is YSTOAZRZVOJIHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O3S3/c1-12(24-16-17-8-11-23-16)15(20)18-13-4-6-14(7-5-13)25(21,22)19-9-2-3-10-19/h4-7,12H,2-3,8-11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 399.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 9454335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).