N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide

C15H15ClN6O2S — CID 129487696

IUPACN-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide
SMILESCc1nc(Cn2cc(C(=O)N[C@H]3CCCc4sc(Cl)cc43)nn2)no1
InChIInChI=1S/C15H15ClN6O2S/c1-8-17-14(20-24-8)7-22-6-11(19-21-22)15(23)18-10-3-2-4-12-9(10)5-13(16)25-12/h5-6,10H,2-4,7H2,1H3,(H,18,23)/t10-/m0/s1
InChIKeyNIMSRZCIKUHJKA-JTQLQIEISA-N
MW378.85 g/mol
LogP2.54
Rot. Bonds4

About N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide

N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide (PubChem CID 129487696) has the molecular formula C15H15ClN6O2S and a molecular weight of 378.85 g/mol. Its IUPAC name is N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide
PubChem CID129487696
Molecular FormulaC15H15ClN6O2S
Molecular Weight378.85 g/mol
Exact Mass378.07
IUPAC NameN-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide
SMILESCc1nc(Cn2cc(C(=O)N[C@H]3CCCc4sc(Cl)cc43)nn2)no1
InChIInChI=1S/C15H15ClN6O2S/c1-8-17-14(20-24-8)7-22-6-11(19-21-22)15(23)18-10-3-2-4-12-9(10)5-13(16)25-12/h5-6,10H,2-4,7H2,1H3,(H,18,23)/t10-/m0/s1
InChIKeyNIMSRZCIKUHJKA-JTQLQIEISA-N
XLogP2.54
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide (CID 129487696) is N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide is Cc1nc(Cn2cc(C(=O)N[C@H]3CCCc4sc(Cl)cc43)nn2)no1.
What is the InChIKey of N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is NIMSRZCIKUHJKA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClN6O2S/c1-8-17-14(20-24-8)7-22-6-11(19-21-22)15(23)18-10-3-2-4-12-9(10)5-13(16)25-12/h5-6,10H,2-4,7H2,1H3,(H,18,23)/t10-/m0/s1.
What are the key properties of N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide?
N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 378.85 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 129487696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).