1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea

C27H21N5O3S — CID 167463890

IUPAC1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)Nc1c[nH]c2ccc(-c3cnoc3)cc12
InChIInChI=1S/C27H21N5O3S/c33-26-16-36-25-9-7-20(11-24(25)32(26)14-17-4-2-1-3-5-17)30-27(34)31-23-13-28-22-8-6-18(10-21(22)23)19-12-29-35-15-19/h1-13,15,28H,14,16H2,(H2,30,31,34)
InChIKeyCYPNLCDXVKGUCB-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.11
Rot. Bonds5

About 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea

1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea (PubChem CID 167463890) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea.

Molecular Properties

Compound Name1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea
PubChem CID167463890
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC Name1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)Nc1c[nH]c2ccc(-c3cnoc3)cc12
InChIInChI=1S/C27H21N5O3S/c33-26-16-36-25-9-7-20(11-24(25)32(26)14-17-4-2-1-3-5-17)30-27(34)31-23-13-28-22-8-6-18(10-21(22)23)19-12-29-35-15-19/h1-13,15,28H,14,16H2,(H2,30,31,34)
InChIKeyCYPNLCDXVKGUCB-UHFFFAOYSA-N
XLogP6.11
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
CID 156871891
1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 167463883
1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92667887
N-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)formamide
CID 53213308
1-(1-benzyl-3,4-dimethyl-2-oxo-4H-quinazolin-7-yl)-3-(1H-indol-3-yl)urea
CID 175586403
2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 156828098
1-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(3,4-dichlorophenyl)urea
CID 30376488
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)urea
CID 7616079
1-[4-[(2-cyanophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-3-(1H-indol-3-yl)urea
CID 167463830
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea?
The IUPAC name of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea (CID 167463890) is 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea.
What is the SMILES notation for 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea?
The canonical SMILES for 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea is O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)Nc1c[nH]c2ccc(-c3cnoc3)cc12.
What is the InChIKey of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea?
The InChIKey is CYPNLCDXVKGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c33-26-16-36-25-9-7-20(11-24(25)32(26)14-17-4-2-1-3-5-17)30-27(34)31-23-13-28-22-8-6-18(10-21(22)23)19-12-29-35-15-19/h1-13,15,28H,14,16H2,(H2,30,31,34).
What are the key properties of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea?
1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea has a molecular weight of 495.56 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea is sourced from PubChem (CID 167463890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).