(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C17H23N3O3S — CID 129402017

IUPAC(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCCc2c[nH]c3ccccc23)CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-13-11-20(8-9-24(22,23)12-13)17(21)18-7-6-14-10-19-16-5-3-2-4-15(14)16/h2-5,10,13,19H,6-9,11-12H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyFTYZAPNPXBKONN-ZDUSSCGKSA-N
MW349.46 g/mol
LogP1.79
Rot. Bonds3

About (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 129402017) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID129402017
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCCc2c[nH]c3ccccc23)CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-13-11-20(8-9-24(22,23)12-13)17(21)18-7-6-14-10-19-16-5-3-2-4-15(14)16/h2-5,10,13,19H,6-9,11-12H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyFTYZAPNPXBKONN-ZDUSSCGKSA-N
XLogP1.79
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044889
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 129367988
N-[3-(1H-indol-3-yl)propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71925653
N-[2-(1H-indol-3-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153494
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
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N-[2-(1H-indol-3-yl)ethyl]-4-(thian-4-yl)piperazine-1-carboxamide
CID 119065686
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
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N-[2-(1H-indol-3-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 55457795
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989627
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27644813
1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-methylpyrazole-4-carboxamide
CID 110383643

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 129402017) is (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is C[C@H]1CN(C(=O)NCCc2c[nH]c3ccccc23)CCS(=O)(=O)C1.
What is the InChIKey of (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is FTYZAPNPXBKONN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13-11-20(8-9-24(22,23)12-13)17(21)18-7-6-14-10-19-16-5-3-2-4-15(14)16/h2-5,10,13,19H,6-9,11-12H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 129402017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).