N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C21H29N3O4S — CID 50791084

IUPACN-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1CCOC
InChIInChI=1S/C21H29N3O4S/c1-4-28-12-7-10-22-20(26)19-18-15-8-5-6-9-16(15)23(2)21(18)29-14-17(25)24(19)11-13-27-3/h5-6,8-9,19H,4,7,10-14H2,1-3H3,(H,22,26)
InChIKeyAOQYWSBZBIKGHW-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.34
Rot. Bonds9

About N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50791084) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50791084
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1CCOC
InChIInChI=1S/C21H29N3O4S/c1-4-28-12-7-10-22-20(26)19-18-15-8-5-6-9-16(15)23(2)21(18)29-14-17(25)24(19)11-13-27-3/h5-6,8-9,19H,4,7,10-14H2,1-3H3,(H,22,26)
InChIKeyAOQYWSBZBIKGHW-UHFFFAOYSA-N
XLogP2.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71219703
(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749000
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
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
ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
CID 92749012
(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749297
4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71172133
(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749055
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
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)-4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749235

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50791084) is N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1CCOC.
What is the InChIKey of N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is AOQYWSBZBIKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-4-28-12-7-10-22-20(26)19-18-15-8-5-6-9-16(15)23(2)21(18)29-14-17(25)24(19)11-13-27-3/h5-6,8-9,19H,4,7,10-14H2,1-3H3,(H,22,26).
What are the key properties of N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50791084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).