N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H32N4OS — CID 6619376

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C25H32N4OS/c1-3-7-21-20-8-4-5-9-23(20)31-24-11-10-19(18-22(24)27-21)25(30)26-12-6-13-29-16-14-28(2)15-17-29/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3,(H,26,30)
InChIKeyYKEKLULEMZJKHG-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.44
Rot. Bonds7

About N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6619376) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6619376
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C25H32N4OS/c1-3-7-21-20-8-4-5-9-23(20)31-24-11-10-19(18-22(24)27-21)25(30)26-12-6-13-29-16-14-28(2)15-17-29/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3,(H,26,30)
InChIKeyYKEKLULEMZJKHG-UHFFFAOYSA-N
XLogP4.44
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzothiazepine, 12a
CID 42617993
Dibenzothiazepine, 12g
CID 42617996
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-(4-Methylcyclohexyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990543

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 6619376) is N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YKEKLULEMZJKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-3-7-21-20-8-4-5-9-23(20)31-24-11-10-19(18-22(24)27-21)25(30)26-12-6-13-29-16-14-28(2)15-17-29/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 436.63 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6619376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).