(2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

C16H18ClN3OS — CID 8503003

IUPAC(2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1nnc(C2CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3OS/c1-9(2)13(10-5-7-12(17)8-6-10)14(21)18-16-20-19-15(22-16)11-3-4-11/h5-9,11,13H,3-4H2,1-2H3,(H,18,20,21)/t13-/m0/s1
InChIKeyMVZCNLVJHMBVRZ-ZDUSSCGKSA-N
MW335.86 g/mol
LogP4.45
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

(2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide (PubChem CID 8503003) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
PubChem CID8503003
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name(2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)Nc1nnc(C2CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3OS/c1-9(2)13(10-5-7-12(17)8-6-10)14(21)18-16-20-19-15(22-16)11-3-4-11/h5-9,11,13H,3-4H2,1-2H3,(H,18,20,21)/t13-/m0/s1
InChIKeyMVZCNLVJHMBVRZ-ZDUSSCGKSA-N
XLogP4.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2667682
2-(3-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17218012
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 2408234
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 53257805
1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 19228295
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 52593631
2-(4-chlorophenyl)-N-cyclopentyl-3-methylbutanamide
CID 60631278
(2S)-2-(4-chlorophenyl)-3-methyl-N-(1H-pyrazol-5-yl)butanamide
CID 46226178
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 5154361
2-(4-chlorophenyl)-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide
CID 4868536
(2R)-2-hydroxy-N-[5-[(1S,3S)-3-[5-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 90186082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide (CID 8503003) is (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide is CC(C)[C@H](C(=O)Nc1nnc(C2CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The InChIKey is MVZCNLVJHMBVRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-9(2)13(10-5-7-12(17)8-6-10)14(21)18-16-20-19-15(22-16)11-3-4-11/h5-9,11,13H,3-4H2,1-2H3,(H,18,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
(2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide has a molecular weight of 335.86 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 8503003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).