N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C18H18N2OS — CID 6621639

IUPACN-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NC)ccc2Sc2ccccc21
InChIInChI=1S/C18H18N2OS/c1-3-6-14-13-7-4-5-8-16(13)22-17-10-9-12(18(21)19-2)11-15(17)20-14/h4-5,7-11H,3,6H2,1-2H3,(H,19,21)
InChIKeyGXDBZVYJLBLYFU-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.43
Rot. Bonds3

About N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6621639) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6621639
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NC)ccc2Sc2ccccc21
InChIInChI=1S/C18H18N2OS/c1-3-6-14-13-7-4-5-8-16(13)22-17-10-9-12(18(21)19-2)11-15(17)20-14/h4-5,7-11H,3,6H2,1-2H3,(H,19,21)
InChIKeyGXDBZVYJLBLYFU-UHFFFAOYSA-N
XLogP4.43
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 6621639) is N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NC)ccc2Sc2ccccc21.
What is the InChIKey of N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GXDBZVYJLBLYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-3-6-14-13-7-4-5-8-16(13)22-17-10-9-12(18(21)19-2)11-15(17)20-14/h4-5,7-11H,3,6H2,1-2H3,(H,19,21).
What are the key properties of N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).