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

C18H23ClN4O3S — CID 7399289

IUPAC(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)CCCl)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C18H23ClN4O3S/c1-4-11(2)15(20-14(24)9-10-19)16(25)21-18-23-22-17(27-18)12-5-7-13(26-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,20,24)(H,21,23,25)/t11-,15+/m0/s1
InChIKeyZPIQHHNGKRXWNZ-XHDPSFHLSA-N
MW410.93 g/mol
LogP3.31
Rot. Bonds9

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

(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 7399289) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
PubChem CID7399289
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)CCCl)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C18H23ClN4O3S/c1-4-11(2)15(20-14(24)9-10-19)16(25)21-18-23-22-17(27-18)12-5-7-13(26-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,20,24)(H,21,23,25)/t11-,15+/m0/s1
InChIKeyZPIQHHNGKRXWNZ-XHDPSFHLSA-N
XLogP3.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 98396041
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42757733
3,5-dichloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4314681
2-methoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3603844
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515
ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 4005632
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
CID 3460408
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
CID 5033038

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The IUPAC name of (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 7399289) is (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](NC(=O)CCCl)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The InChIKey is ZPIQHHNGKRXWNZ-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-4-11(2)15(20-14(24)9-10-19)16(25)21-18-23-22-17(27-18)12-5-7-13(26-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,20,24)(H,21,23,25)/t11-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 410.93 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 7399289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).