1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea

C16H18N4O3S2 — CID 125444687

IUPAC1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
SMILESCSCc1nc(CNC(=O)Nc2ccc3c(c2)OCC(=O)N3C)cs1
InChIInChI=1S/C16H18N4O3S2/c1-20-12-4-3-10(5-13(12)23-7-15(20)21)19-16(22)17-6-11-8-25-14(18-11)9-24-2/h3-5,8H,6-7,9H2,1-2H3,(H2,17,19,22)
InChIKeyMMCLZMJCVKPKEO-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.68
Rot. Bonds5

About 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea

1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea (PubChem CID 125444687) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
PubChem CID125444687
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
SMILESCSCc1nc(CNC(=O)Nc2ccc3c(c2)OCC(=O)N3C)cs1
InChIInChI=1S/C16H18N4O3S2/c1-20-12-4-3-10(5-13(12)23-7-15(20)21)19-16(22)17-6-11-8-25-14(18-11)9-24-2/h3-5,8H,6-7,9H2,1-2H3,(H2,17,19,22)
InChIKeyMMCLZMJCVKPKEO-UHFFFAOYSA-N
XLogP2.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea with MolForge

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Related Compounds

1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 118786049
1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 72931092
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 166231822
(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 99929525
1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125161646
(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125438522
1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 126433139
tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84551855
1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 125130737
ethyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]piperidine-1-carboxylate
CID 72888952
2-(2,4-dimethoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
CID 84554768

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
The IUPAC name of 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea (CID 125444687) is 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
The canonical SMILES for 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea is CSCc1nc(CNC(=O)Nc2ccc3c(c2)OCC(=O)N3C)cs1.
What is the InChIKey of 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
The InChIKey is MMCLZMJCVKPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-20-12-4-3-10(5-13(12)23-7-15(20)21)19-16(22)17-6-11-8-25-14(18-11)9-24-2/h3-5,8H,6-7,9H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 125444687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).