2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

C23H27N3O4S — CID 3731757

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-30-19-8-6-17(7-9-19)15-25-23(27)22(26-10-12-31(28,29)13-11-26)14-18-16-24-21-5-3-2-4-20(18)21/h2-9,16,22,24H,10-15H2,1H3,(H,25,27)
InChIKeyPABBRNAWFLFQBD-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.13
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 3731757) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID3731757
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-30-19-8-6-17(7-9-19)15-25-23(27)22(26-10-12-31(28,29)13-11-26)14-18-16-24-21-5-3-2-4-20(18)21/h2-9,16,22,24H,10-15H2,1H3,(H,25,27)
InChIKeyPABBRNAWFLFQBD-UHFFFAOYSA-N
XLogP2.13
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-Ethanesulfonylamino-3-(5-propoxy-1H-indol-3-YL)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide)
CID 5326888
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
N-[(4-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2450324
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018
N-alpha-amidino-Tyr(Me)-Pro-Trp-Phe-NH2
CID 44428305
N alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2
CID 44428306
N-{3-(1H-Indol-3-yl)-2-[2-(4-phenyl-piperazin-1-yl)-acetylamino]-propyl}-N-(2-methoxy-benzyl)-propionamide
CID 10721713
(1-Benzyloxycarbonylamino-2-phenyl-ethyl)-[2-[1-carbamoyl-2-(1H-indol-3-yl)-ethylcarbamoyl]-3-(4-methoxy-benzylsulfanyl)-propyl]-phosphinic acid
CID 44321801
1-[3-(1H-Indol-3-yl)-1-oxopropyl]-4-(2-methoxyphenyl)piperazine
CID 4241337
N-[4-(4-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexanoyl}-piperazin-1-yl)-phenyl]-methanesulfonamide
CID 10324625
(R)-2-(4-Methoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid hydroxyamide
CID 10501217

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (CID 3731757) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is PABBRNAWFLFQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-30-19-8-6-17(7-9-19)15-25-23(27)22(26-10-12-31(28,29)13-11-26)14-18-16-24-21-5-3-2-4-20(18)21/h2-9,16,22,24H,10-15H2,1H3,(H,25,27).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 441.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 3731757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).