4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C26H29N3O5S — CID 143130826

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O5S/c1-3-32-12-6-11-27-25(31)24-23-18-7-4-5-8-19(18)28(2)26(23)35-15-22(30)29(24)14-17-9-10-20-21(13-17)34-16-33-20/h4-5,7-10,13,24H,3,6,11-12,14-16H2,1-2H3,(H,27,31)
InChIKeyLVLCNGUSOPHZQN-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.63
Rot. Bonds8

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 143130826) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID143130826
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O5S/c1-3-32-12-6-11-27-25(31)24-23-18-7-4-5-8-19(18)28(2)26(23)35-15-22(30)29(24)14-17-9-10-20-21(13-17)34-16-33-20/h4-5,7-10,13,24H,3,6,11-12,14-16H2,1-2H3,(H,27,31)
InChIKeyLVLCNGUSOPHZQN-UHFFFAOYSA-N
XLogP3.63
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790981
N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 20942648
N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791084
N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71219703
4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71172135
ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
CID 92749012
4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791091
(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749055
(5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749129
(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749141
(5S)-4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749235
4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791037

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 143130826) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is LVLCNGUSOPHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-32-12-6-11-27-25(31)24-23-18-7-4-5-8-19(18)28(2)26(23)35-15-22(30)29(24)14-17-9-10-20-21(13-17)34-16-33-20/h4-5,7-10,13,24H,3,6,11-12,14-16H2,1-2H3,(H,27,31).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 143130826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).