1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea

C17H23N3O2S — CID 127888126

IUPAC1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
SMILESCCC(NC(=O)NC1CCCc2sccc21)c1c(C)noc1C
InChIInChI=1S/C17H23N3O2S/c1-4-13(16-10(2)20-22-11(16)3)18-17(21)19-14-6-5-7-15-12(14)8-9-23-15/h8-9,13-14H,4-7H2,1-3H3,(H2,18,19,21)
InChIKeyGVBCDQXCOQOVTI-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.18
Rot. Bonds4

About 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea

1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea (PubChem CID 127888126) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea.

Molecular Properties

Compound Name1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
PubChem CID127888126
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
SMILESCCC(NC(=O)NC1CCCc2sccc21)c1c(C)noc1C
InChIInChI=1S/C17H23N3O2S/c1-4-13(16-10(2)20-22-11(16)3)18-17(21)19-14-6-5-7-15-12(14)8-9-23-15/h8-9,13-14H,4-7H2,1-3H3,(H2,18,19,21)
InChIKeyGVBCDQXCOQOVTI-UHFFFAOYSA-N
XLogP4.18
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea with MolForge

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Related Compounds

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
CID 62843727
2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 79815207
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-3-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
CID 97244962
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
(2S)-2-amino-3,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butanamide
CID 62844565
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]urea
CID 95905085
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea?
The IUPAC name of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea (CID 127888126) is 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea.
What is the SMILES notation for 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea?
The canonical SMILES for 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea is CCC(NC(=O)NC1CCCc2sccc21)c1c(C)noc1C.
What is the InChIKey of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea?
The InChIKey is GVBCDQXCOQOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-13(16-10(2)20-22-11(16)3)18-17(21)19-14-6-5-7-15-12(14)8-9-23-15/h8-9,13-14H,4-7H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea?
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea has a molecular weight of 333.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea is sourced from PubChem (CID 127888126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).