[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone

C29H31N3O2S — CID 20851279

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone
SMILESCCCC1=Nc2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C29H31N3O2S/c1-4-6-25-24-17-20(2)9-11-27(24)35-28-12-10-21(18-26(28)30-25)29(33)32-15-13-31(14-16-32)22-7-5-8-23(19-22)34-3/h5,7-12,17-19H,4,6,13-16H2,1-3H3
InChIKeyFOKGTYMKHFRHQD-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.35
Rot. Bonds5

About [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone (PubChem CID 20851279) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone
PubChem CID20851279
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone
SMILESCCCC1=Nc2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C29H31N3O2S/c1-4-6-25-24-17-20(2)9-11-27(24)35-28-12-10-21(18-26(28)30-25)29(33)32-15-13-31(14-16-32)22-7-5-8-23(19-22)34-3/h5,7-12,17-19H,4,6,13-16H2,1-3H3
InChIKeyFOKGTYMKHFRHQD-UHFFFAOYSA-N
XLogP6.35
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone with MolForge

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Related Compounds

(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone
CID 20851331
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 22434795
N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851269
[4-(3-ethoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 129043282
[6-[2-(diethylamino)ethylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 50820352
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
(2-ethyl-1,3-thiazol-5-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 48572330
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 9372260
N-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrazin-2-yl]-4-methylbenzamide
CID 53166503
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone (CID 20851279) is [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone is CCCC1=Nc2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
The InChIKey is FOKGTYMKHFRHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-4-6-25-24-17-20(2)9-11-27(24)35-28-12-10-21(18-26(28)30-25)29(33)32-15-13-31(14-16-32)22-7-5-8-23(19-22)34-3/h5,7-12,17-19H,4,6,13-16H2,1-3H3.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone has a molecular weight of 485.65 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone is sourced from PubChem (CID 20851279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).