(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide

C14H17ClN4OS — CID 119745126

IUPAC(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C14H17ClN4OS/c1-14(2,3)10(16)11(20)17-13-19-18-12(21-13)8-6-4-5-7-9(8)15/h4-7,10H,16H2,1-3H3,(H,17,19,20)/t10-/m1/s1
InChIKeyRXHWUSRYWRMYEN-SNVBAGLBSA-N
MW324.84 g/mol
LogP3.17
Rot. Bonds3

About (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 119745126) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
PubChem CID119745126
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C14H17ClN4OS/c1-14(2,3)10(16)11(20)17-13-19-18-12(21-13)8-6-4-5-7-9(8)15/h4-7,10H,16H2,1-3H3,(H,17,19,20)/t10-/m1/s1
InChIKeyRXHWUSRYWRMYEN-SNVBAGLBSA-N
XLogP3.17
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 119745140
(2S)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 7121076
2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19256598
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 19256591
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(diethylamino)pentanamide
CID 19256797
ethyl 2-[(2R)-1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7121180
[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
CID 10827169
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(methylsulfamoyl)acetamide
CID 131963165
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 122134190
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 176585431
2-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 103827482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide (CID 119745126) is (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is RXHWUSRYWRMYEN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-14(2,3)10(16)11(20)17-13-19-18-12(21-13)8-6-4-5-7-9(8)15/h4-7,10H,16H2,1-3H3,(H,17,19,20)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 324.84 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119745126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).