(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide

C15H22N4O4S2 — CID 7594090

IUPAC(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide
SMILESCC(C)[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(N)=O
InChIInChI=1S/C15H22N4O4S2/c1-10(2)13(14(20)18-15(16)21)24-12-6-5-11(9-17-12)25(22,23)19-7-3-4-8-19/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H3,16,18,20,21)/t13-/m0/s1
InChIKeyYJNWLYOAOCPXQI-ZDUSSCGKSA-N
MW386.50 g/mol
LogP1.18
Rot. Bonds6

About (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide

(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide (PubChem CID 7594090) has the molecular formula C15H22N4O4S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide
PubChem CID7594090
Molecular FormulaC15H22N4O4S2
Molecular Weight386.50 g/mol
Exact Mass386.11
IUPAC Name(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide
SMILESCC(C)[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(N)=O
InChIInChI=1S/C15H22N4O4S2/c1-10(2)13(14(20)18-15(16)21)24-12-6-5-11(9-17-12)25(22,23)19-7-3-4-8-19/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H3,16,18,20,21)/t13-/m0/s1
InChIKeyYJNWLYOAOCPXQI-ZDUSSCGKSA-N
XLogP1.18
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide with MolForge

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Related Compounds

N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2R)-N-carbamoyl-2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-3-methylbutanamide
CID 40938897
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561730
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55470376
N-(3-fluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625514
2-[[(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 41210634
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide?
The IUPAC name of (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide (CID 7594090) is (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide?
The canonical SMILES for (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide is CC(C)[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide?
The InChIKey is YJNWLYOAOCPXQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O4S2/c1-10(2)13(14(20)18-15(16)21)24-12-6-5-11(9-17-12)25(22,23)19-7-3-4-8-19/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H3,16,18,20,21)/t13-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide?
(2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide has a molecular weight of 386.50 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-3-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]butanamide is sourced from PubChem (CID 7594090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).