(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide

C16H26N2O2S — CID 95123004

IUPAC(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
SMILESCc1ccsc1CN(CCO)C(=O)[C@H]1CCCCCN1C
InChIInChI=1S/C16H26N2O2S/c1-13-7-11-21-15(13)12-18(9-10-19)16(20)14-6-4-3-5-8-17(14)2/h7,11,14,19H,3-6,8-10,12H2,1-2H3/t14-/m1/s1
InChIKeyVLJLZCYLXGDBNB-CQSZACIVSA-N
MW310.46 g/mol
LogP2.25
Rot. Bonds5

About (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide

(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide (PubChem CID 95123004) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
PubChem CID95123004
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
SMILESCc1ccsc1CN(CCO)C(=O)[C@H]1CCCCCN1C
InChIInChI=1S/C16H26N2O2S/c1-13-7-11-21-15(13)12-18(9-10-19)16(20)14-6-4-3-5-8-17(14)2/h7,11,14,19H,3-6,8-10,12H2,1-2H3/t14-/m1/s1
InChIKeyVLJLZCYLXGDBNB-CQSZACIVSA-N
XLogP2.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
CID 95144039
(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 97196678
N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 72881657
(2S)-N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
CID 97205692
2-N-cyclopentyl-2-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
CID 46983442
(2S,3R)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-3-phenylmorpholine-2-carboxamide
CID 134709300
N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
CID 50950173
(2R)-N-(2-methoxyethyl)-1-methyl-N-(pyridin-2-ylmethyl)azepane-2-carboxamide
CID 97205508
N-(2-methoxyethyl)-1-methyl-N-(naphthalen-1-ylmethyl)azepane-2-carboxamide
CID 74242769
N-benzyl-N-(2-hydroxyethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78855278
N-(2-hydroxyethyl)-8-methoxy-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 50955315
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
CID 131922742

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide?
The IUPAC name of (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide (CID 95123004) is (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide is Cc1ccsc1CN(CCO)C(=O)[C@H]1CCCCCN1C.
What is the InChIKey of (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide?
The InChIKey is VLJLZCYLXGDBNB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-7-11-21-15(13)12-18(9-10-19)16(20)14-6-4-3-5-8-17(14)2/h7,11,14,19H,3-6,8-10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide?
(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide has a molecular weight of 310.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 95123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).