(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide

C17H24N4O4S3 — CID 25387218

IUPAC(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
SMILESCCSc1nnc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C17H24N4O4S3/c1-5-26-17-20-19-16(27-17)18-15(22)14(10-11(2)3)21-28(23,24)13-8-6-12(25-4)7-9-13/h6-9,11,14,21H,5,10H2,1-4H3,(H,18,19,22)/t14-/m1/s1
InChIKeyOJUPOEAWFJDNHW-CQSZACIVSA-N
MW444.60 g/mol
LogP2.99
Rot. Bonds10

About (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide

(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide (PubChem CID 25387218) has the molecular formula C17H24N4O4S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
PubChem CID25387218
Molecular FormulaC17H24N4O4S3
Molecular Weight444.60 g/mol
Exact Mass444.10
IUPAC Name(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
SMILESCCSc1nnc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C17H24N4O4S3/c1-5-26-17-20-19-16(27-17)18-15(22)14(10-11(2)3)21-28(23,24)13-8-6-12(25-4)7-9-13/h6-9,11,14,21H,5,10H2,1-4H3,(H,18,19,22)/t14-/m1/s1
InChIKeyOJUPOEAWFJDNHW-CQSZACIVSA-N
XLogP2.99
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 4664975
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 51144065
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 47739085
(2S)-N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
CID 8572325
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
(2R)-4-methyl-N-(1,3-thiazol-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pentanamide
CID 164862469
N-[4-[4-(1-methoxypropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155168802

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide (CID 25387218) is (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide is CCSc1nnc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide?
The InChIKey is OJUPOEAWFJDNHW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4O4S3/c1-5-26-17-20-19-16(27-17)18-15(22)14(10-11(2)3)21-28(23,24)13-8-6-12(25-4)7-9-13/h6-9,11,14,21H,5,10H2,1-4H3,(H,18,19,22)/t14-/m1/s1.
What are the key properties of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide?
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide has a molecular weight of 444.60 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 25387218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).