(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

C18H23ClN4O2S — CID 7237038

IUPAC(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)CCCl)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C18H23ClN4O2S/c1-4-12(3)15(20-14(24)8-9-19)16(25)21-18-23-22-17(26-18)13-7-5-6-11(2)10-13/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,20,24)(H,21,23,25)/t12-,15+/m0/s1
InChIKeyNDIMBWQLEZQVSM-SWLSCSKDSA-N
MW394.93 g/mol
LogP3.61
Rot. Bonds8

About (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 7237038) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID7237038
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)CCCl)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C18H23ClN4O2S/c1-4-12(3)15(20-14(24)8-9-19)16(25)21-18-23-22-17(26-18)13-7-5-6-11(2)10-13/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,20,24)(H,21,23,25)/t12-,15+/m0/s1
InChIKeyNDIMBWQLEZQVSM-SWLSCSKDSA-N
XLogP3.61
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 4006863
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42757638
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757626
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
CID 5236860
(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 93100571

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 7237038) is (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is CC[C@H](C)[C@@H](NC(=O)CCCl)C(=O)Nc1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is NDIMBWQLEZQVSM-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-4-12(3)15(20-14(24)8-9-19)16(25)21-18-23-22-17(26-18)13-7-5-6-11(2)10-13/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,20,24)(H,21,23,25)/t12-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 394.93 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 7237038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).