N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide

C27H27N3O2S — CID 22511648

IUPACN-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C27H27N3O2S/c1-19-13-15-29(16-14-19)27(32)28-21-11-12-25-23(17-21)30(18-20-7-3-2-4-8-20)26(31)22-9-5-6-10-24(22)33-25/h2-12,17,19H,13-16,18H2,1H3,(H,28,32)
InChIKeyNGENBXQBMIGCDA-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.26
Rot. Bonds3

About N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide

N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide (PubChem CID 22511648) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide
PubChem CID22511648
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C27H27N3O2S/c1-19-13-15-29(16-14-19)27(32)28-21-11-12-25-23(17-21)30(18-20-7-3-2-4-8-20)26(31)22-9-5-6-10-24(22)33-25/h2-12,17,19H,13-16,18H2,1H3,(H,28,32)
InChIKeyNGENBXQBMIGCDA-UHFFFAOYSA-N
XLogP6.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 22511563
N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 20887944
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
CID 22511607
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 4050099
2-[3-[(4-methylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345847
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
1-benzyl-3-chloro-4-[4-(4-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1194977
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide (CID 22511648) is N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide is CC1CCN(C(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)CC1.
What is the InChIKey of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide?
The InChIKey is NGENBXQBMIGCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-19-13-15-29(16-14-19)27(32)28-21-11-12-25-23(17-21)30(18-20-7-3-2-4-8-20)26(31)22-9-5-6-10-24(22)33-25/h2-12,17,19H,13-16,18H2,1H3,(H,28,32).
What are the key properties of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide?
N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 22511648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).