1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

C17H20FN3OS — CID 112825177

IUPAC1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESCN(Cc1ccccc1F)C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C17H20FN3OS/c1-21(11-12-7-5-6-8-13(12)18)17(22)20-16-19-14-9-3-2-4-10-15(14)23-16/h5-8H,2-4,9-11H2,1H3,(H,19,20,22)
InChIKeyJMWVZOPVXRWFAT-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.22
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (PubChem CID 112825177) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
PubChem CID112825177
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESCN(Cc1ccccc1F)C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C17H20FN3OS/c1-21(11-12-7-5-6-8-13(12)18)17(22)20-16-19-14-9-3-2-4-10-15(14)23-16/h5-8H,2-4,9-11H2,1H3,(H,19,20,22)
InChIKeyJMWVZOPVXRWFAT-UHFFFAOYSA-N
XLogP4.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
CID 167772423
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381
3-(2,6-difluorophenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 55652063
1-benzyl-1-(2-methoxyethyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825086
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 2545950
2-naphthalen-1-yl-N-[2-oxo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)ethyl]acetamide
CID 16606453
2-(3-bromo-2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 146022567
N-[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 47070902
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide
CID 112838644
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 33039912

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (CID 112825177) is 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is CN(Cc1ccccc1F)C(=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The InChIKey is JMWVZOPVXRWFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-21(11-12-7-5-6-8-13(12)18)17(22)20-16-19-14-9-3-2-4-10-15(14)23-16/h5-8H,2-4,9-11H2,1H3,(H,19,20,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea has a molecular weight of 333.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 112825177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).