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

C14H17ClN4OS — CID 119336943

IUPAC(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C14H17ClN4OS/c1-8(2)12(16)13(20)17-14-19-18-11(21-14)7-9-4-3-5-10(15)6-9/h3-6,8,12H,7,16H2,1-2H3,(H,17,19,20)/t12-/m0/s1
InChIKeyMPDCQQZZRYPFKX-LBPRGKRZSA-N
MW324.84 g/mol
LogP2.70
Rot. Bonds5

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

(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 119336943) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID119336943
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C14H17ClN4OS/c1-8(2)12(16)13(20)17-14-19-18-11(21-14)7-9-4-3-5-10(15)6-9/h3-6,8,12H,7,16H2,1-2H3,(H,17,19,20)/t12-/m0/s1
InChIKeyMPDCQQZZRYPFKX-LBPRGKRZSA-N
XLogP2.70
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride
CID 119319877
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336928
2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide;hydrochloride
CID 119336923
7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119807008
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 139521516
2-amino-3-methoxy-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 120989341
9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991215
2-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide;hydrochloride
CID 119745185
2-(3-chlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2933213
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide
CID 120935514
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 1303973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 119336943) is (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is MPDCQQZZRYPFKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-8(2)12(16)13(20)17-14-19-18-11(21-14)7-9-4-3-5-10(15)6-9/h3-6,8,12H,7,16H2,1-2H3,(H,17,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 324.84 g/mol, XLogP of 2.70, 5 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-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 119336943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).