6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one

C26H26N4O3S — CID 46341138

IUPAC6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESCOc1cccc(N2CCN(C(=O)CCN3C(=O)c4cccnc4Sc4ccccc43)CC2)c1
InChIInChI=1S/C26H26N4O3S/c1-33-20-7-4-6-19(18-20)28-14-16-29(17-15-28)24(31)11-13-30-22-9-2-3-10-23(22)34-25-21(26(30)32)8-5-12-27-25/h2-10,12,18H,11,13-17H2,1H3
InChIKeyNOYLNPZOKUAGPZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.94
Rot. Bonds5

About 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one

6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one (PubChem CID 46341138) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one.

Molecular Properties

Compound Name6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
PubChem CID46341138
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESCOc1cccc(N2CCN(C(=O)CCN3C(=O)c4cccnc4Sc4ccccc43)CC2)c1
InChIInChI=1S/C26H26N4O3S/c1-33-20-7-4-6-19(18-20)28-14-16-29(17-15-28)24(31)11-13-30-22-9-2-3-10-23(22)34-25-21(26(30)32)8-5-12-27-25/h2-10,12,18H,11,13-17H2,1H3
InChIKeyNOYLNPZOKUAGPZ-UHFFFAOYSA-N
XLogP3.94
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341136
N-[3-[2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 45106384
N-[3-[(2R)-2-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 92701493
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
CID 3618760
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9372112
(7R)-7-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114121
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 20948728
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98521237
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The IUPAC name of 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one (CID 46341138) is 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one.
What is the SMILES notation for 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The canonical SMILES for 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one is COc1cccc(N2CCN(C(=O)CCN3C(=O)c4cccnc4Sc4ccccc43)CC2)c1.
What is the InChIKey of 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The InChIKey is NOYLNPZOKUAGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-20-7-4-6-19(18-20)28-14-16-29(17-15-28)24(31)11-13-30-22-9-2-3-10-23(22)34-25-21(26(30)32)8-5-12-27-25/h2-10,12,18H,11,13-17H2,1H3.
What are the key properties of 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one has a molecular weight of 474.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one is sourced from PubChem (CID 46341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).