2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide

C26H23N5O3S — CID 156828098

IUPAC2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide
SMILESNC(=O)CC1Sc2ccc(NC(=O)Nc3ccc4cc[nH]c4c3)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H23N5O3S/c27-24(32)14-23-25(33)31(15-16-4-2-1-3-5-16)21-13-19(8-9-22(21)35-23)30-26(34)29-18-7-6-17-10-11-28-20(17)12-18/h1-13,23,28H,14-15H2,(H2,27,32)(H2,29,30,34)
InChIKeyWLOSLFYGWCPSKW-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.69
Rot. Bonds6

About 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide

2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide (PubChem CID 156828098) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide
PubChem CID156828098
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide
SMILESNC(=O)CC1Sc2ccc(NC(=O)Nc3ccc4cc[nH]c4c3)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H23N5O3S/c27-24(32)14-23-25(33)31(15-16-4-2-1-3-5-16)21-13-19(8-9-22(21)35-23)30-26(34)29-18-7-6-17-10-11-28-20(17)12-18/h1-13,23,28H,14-15H2,(H2,27,32)(H2,29,30,34)
InChIKeyWLOSLFYGWCPSKW-UHFFFAOYSA-N
XLogP4.69
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871886
1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
CID 156871891
1-(2-ethylphenyl)-3-(1H-indol-6-yl)urea
CID 17181458
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
CID 167463909
1-benzyl-N-(1H-indol-6-yl)indole-3-carboxamide
CID 39333465
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871901
1-(1H-indol-6-yl)-3-[(1R,2S)-2-phenylcyclopropyl]urea
CID 167419906
3-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1H-indol-6-yl)propanamide
CID 99871195
3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1H-indol-6-yl)propanamide
CID 75491516

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide (CID 156828098) is 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide is NC(=O)CC1Sc2ccc(NC(=O)Nc3ccc4cc[nH]c4c3)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is WLOSLFYGWCPSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c27-24(32)14-23-25(33)31(15-16-4-2-1-3-5-16)21-13-19(8-9-22(21)35-23)30-26(34)29-18-7-6-17-10-11-28-20(17)12-18/h1-13,23,28H,14-15H2,(H2,27,32)(H2,29,30,34).
What are the key properties of 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide?
2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 156828098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).