3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one

C18H23N3OS — CID 20798965

IUPAC3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C18H23N3OS/c1-13-20-11-15(23-13)12-21-17(14-7-4-3-5-8-14)10-6-9-16(19-2)18(21)22/h3-5,7-8,11,16-17,19H,6,9-10,12H2,1-2H3
InChIKeySNMCTSKXKWFHJD-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.29
Rot. Bonds4

About 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one

3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one (PubChem CID 20798965) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one
PubChem CID20798965
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C18H23N3OS/c1-13-20-11-15(23-13)12-21-17(14-7-4-3-5-8-14)10-6-9-16(19-2)18(21)22/h3-5,7-8,11,16-17,19H,6,9-10,12H2,1-2H3
InChIKeySNMCTSKXKWFHJD-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorobenzyl)-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
CID 16192085
N-(3,4-difluorobenzyl)-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
CID 16192186
N-methyl-2-oxo-8-(2-phenyl-1,3-thiazol-5-yl)octanamide
CID 44349717
N-[(1S)-2-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 155524958
N-[3-(azepan-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 164613815
N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 164623440
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542
US10343992, Example 70
CID 122590499
US10343992, Example 69
CID 122590523
US11306098, Example 29
CID 155185725
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138342
2-acetamido-N-benzyl-2-(1,3-thiazol-2-yl)acetamide
CID 14978593

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one?
The IUPAC name of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one (CID 20798965) is 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one?
The canonical SMILES for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one is CNC1CCCC(c2ccccc2)N(Cc2cnc(C)s2)C1=O.
What is the InChIKey of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one?
The InChIKey is SNMCTSKXKWFHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13-20-11-15(23-13)12-21-17(14-7-4-3-5-8-14)10-6-9-16(19-2)18(21)22/h3-5,7-8,11,16-17,19H,6,9-10,12H2,1-2H3.
What are the key properties of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one?
3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one has a molecular weight of 329.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-7-phenylazepan-2-one is sourced from PubChem (CID 20798965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).