5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one

C23H27N3OS — CID 56853391

IUPAC5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
SMILESCc1ccc(CN2CCC(N(C)Cc3nc4ccccc4s3)CCC2=O)cc1
InChIInChI=1S/C23H27N3OS/c1-17-7-9-18(10-8-17)15-26-14-13-19(11-12-23(26)27)25(2)16-22-24-20-5-3-4-6-21(20)28-22/h3-10,19H,11-16H2,1-2H3
InChIKeyRQUTVWUKDLRCEU-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.62
Rot. Bonds5

About 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one

5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one (PubChem CID 56853391) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
PubChem CID56853391
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
SMILESCc1ccc(CN2CCC(N(C)Cc3nc4ccccc4s3)CCC2=O)cc1
InChIInChI=1S/C23H27N3OS/c1-17-7-9-18(10-8-17)15-26-14-13-19(11-12-23(26)27)25(2)16-22-24-20-5-3-4-6-21(20)28-22/h3-10,19H,11-16H2,1-2H3
InChIKeyRQUTVWUKDLRCEU-UHFFFAOYSA-N
XLogP4.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N-(1,3-benzothiazol-2-yl)-N-methyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55510158
5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45173611
1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one
CID 45225865
1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17392059
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97210504
(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
CID 25292169
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one?
The IUPAC name of 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one (CID 56853391) is 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one.
What is the SMILES notation for 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one?
The canonical SMILES for 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one is Cc1ccc(CN2CCC(N(C)Cc3nc4ccccc4s3)CCC2=O)cc1.
What is the InChIKey of 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one?
The InChIKey is RQUTVWUKDLRCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17-7-9-18(10-8-17)15-26-14-13-19(11-12-23(26)27)25(2)16-22-24-20-5-3-4-6-21(20)28-22/h3-10,19H,11-16H2,1-2H3.
What are the key properties of 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one?
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one has a molecular weight of 393.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one is sourced from PubChem (CID 56853391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).