5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3O2S — CID 114010232

IUPAC5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1nnc(Cl)s1
InChIInChI=1S/C12H12ClN3O2S/c13-12-16-15-11(19-12)10(18)14-9(7-17)6-8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H,14,18)/t9-/m0/s1
InChIKeyKMKMIQIZNWKKJN-VIFPVBQESA-N
MW297.77 g/mol
LogP1.52
Rot. Bonds5

About 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 114010232) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID114010232
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1nnc(Cl)s1
InChIInChI=1S/C12H12ClN3O2S/c13-12-16-15-11(19-12)10(18)14-9(7-17)6-8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H,14,18)/t9-/m0/s1
InChIKeyKMKMIQIZNWKKJN-VIFPVBQESA-N
XLogP1.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80618194
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
2,6-dichloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673888
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
5-chloro-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide
CID 80625648
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260573
6-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 102673906
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 114010232) is 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KMKMIQIZNWKKJN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-12-16-15-11(19-12)10(18)14-9(7-17)6-8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H,14,18)/t9-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 297.77 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 114010232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).