N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C18H21N3O2S — CID 29063365

IUPACN-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCCC[C@H]1CCc2c(sc(NC(=O)c3c(C)noc3C)c2C#N)C1
InChIInChI=1S/C18H21N3O2S/c1-4-5-12-6-7-13-14(9-19)18(24-15(13)8-12)20-17(22)16-10(2)21-23-11(16)3/h12H,4-8H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyAUXQPFYDGQZIOG-LBPRGKRZSA-N
MW343.45 g/mol
LogP4.38
Rot. Bonds4

About N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 29063365) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID29063365
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCCC[C@H]1CCc2c(sc(NC(=O)c3c(C)noc3C)c2C#N)C1
InChIInChI=1S/C18H21N3O2S/c1-4-5-12-6-7-13-14(9-19)18(24-15(13)8-12)20-17(22)16-10(2)21-23-11(16)3/h12H,4-8H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyAUXQPFYDGQZIOG-LBPRGKRZSA-N
XLogP4.38
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4591116
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 40579576
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 2930784
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 17253320
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 7027145
N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
CID 10065375
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2887397

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 29063365) is N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is CCC[C@H]1CCc2c(sc(NC(=O)c3c(C)noc3C)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is AUXQPFYDGQZIOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-5-12-6-7-13-14(9-19)18(24-15(13)8-12)20-17(22)16-10(2)21-23-11(16)3/h12H,4-8H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 29063365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).