6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one

C23H26N4O2S — CID 53173501

IUPAC6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESC=CCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1
InChIInChI=1S/C23H26N4O2S/c1-4-10-25-11-13-26(14-12-25)22(28)17-7-8-19-20(15-17)30-21-18(6-5-9-24-21)23(29)27(19)16(2)3/h4-9,15-16H,1,10-14H2,2-3H3
InChIKeyPPJKQQQDSQFPLN-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.55
Rot. Bonds4

About 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one

6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one (PubChem CID 53173501) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one.

Molecular Properties

Compound Name6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one
PubChem CID53173501
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESC=CCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1
InChIInChI=1S/C23H26N4O2S/c1-4-10-25-11-13-26(14-12-25)22(28)17-7-8-19-20(15-17)30-21-18(6-5-9-24-21)23(29)27(19)16(2)3/h4-9,15-16H,1,10-14H2,2-3H3
InChIKeyPPJKQQQDSQFPLN-UHFFFAOYSA-N
XLogP3.55
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173503
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173472
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173484
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534932
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
CID 3653650
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one?
The IUPAC name of 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one (CID 53173501) is 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one.
What is the SMILES notation for 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one?
The canonical SMILES for 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one is C=CCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1.
What is the InChIKey of 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one?
The InChIKey is PPJKQQQDSQFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-10-25-11-13-26(14-12-25)22(28)17-7-8-19-20(15-17)30-21-18(6-5-9-24-21)23(29)27(19)16(2)3/h4-9,15-16H,1,10-14H2,2-3H3.
What are the key properties of 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one?
6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one has a molecular weight of 422.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one is sourced from PubChem (CID 53173501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).