(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide

C16H21N3OS — CID 124970979

IUPAC(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(Cc2cc3ccccc3s2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C16H21N3OS/c1-18-6-7-19(10-13(9-18)16(17)20)11-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-11H2,1H3,(H2,17,20)/t13-/m0/s1
InChIKeyJTTIPMRHNKIQTQ-ZDUSSCGKSA-N
MW303.43 g/mol
LogP1.75
Rot. Bonds3

About (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide

(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide (PubChem CID 124970979) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
PubChem CID124970979
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(Cc2cc3ccccc3s2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C16H21N3OS/c1-18-6-7-19(10-13(9-18)16(17)20)11-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-11H2,1H3,(H2,17,20)/t13-/m0/s1
InChIKeyJTTIPMRHNKIQTQ-ZDUSSCGKSA-N
XLogP1.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide (CID 124970979) is (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide is CN1CCN(Cc2cc3ccccc3s2)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is JTTIPMRHNKIQTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-6-7-19(10-13(9-18)16(17)20)11-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-11H2,1H3,(H2,17,20)/t13-/m0/s1.
What are the key properties of (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide?
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124970979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).