1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide

C18H23N3OS — CID 72916172

IUPAC1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3OS/c1-21-11-7-3-6-10-16(21)17(22)19-12-15-13-23-18(20-15)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3,(H,19,22)
InChIKeyAZOKVFBLCDQRCJ-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.30
Rot. Bonds4

About 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide

1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide (PubChem CID 72916172) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
PubChem CID72916172
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3OS/c1-21-11-7-3-6-10-16(21)17(22)19-12-15-13-23-18(20-15)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3,(H,19,22)
InChIKeyAZOKVFBLCDQRCJ-UHFFFAOYSA-N
XLogP3.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 97145298
(2R)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-1-methylazepane-2-carboxamide
CID 97187936
ethyl (3R)-3-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 51653163
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
1-cyclopentyl-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 78833389
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 35534129
cis-(1S,2R)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886534
trans-(1S,2S)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886542
(2R)-1-[2-(4-chlorophenoxy)acetyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50829069
(2R)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 94014669
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
(3R)-1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 124508095

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide (CID 72916172) is 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide is CN1CCCCCC1C(=O)NCc1csc(-c2ccccc2)n1.
What is the InChIKey of 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide?
The InChIKey is AZOKVFBLCDQRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-21-11-7-3-6-10-16(21)17(22)19-12-15-13-23-18(20-15)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3,(H,19,22).
What are the key properties of 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide?
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 72916172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).