1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

C17H20FN3O3S2 — CID 25207114

IUPAC1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1nc(CS(=O)(=O)C2CCCC2)cs1
InChIInChI=1S/C17H20FN3O3S2/c18-13-5-3-4-12(8-13)9-19-16(22)21-17-20-14(10-25-17)11-26(23,24)15-6-1-2-7-15/h3-5,8,10,15H,1-2,6-7,9,11H2,(H2,19,20,21,22)
InChIKeyQRMVITMAAWPJBO-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 25207114) has the molecular formula C17H20FN3O3S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID25207114
Molecular FormulaC17H20FN3O3S2
Molecular Weight397.50 g/mol
Exact Mass397.09
IUPAC Name1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1nc(CS(=O)(=O)C2CCCC2)cs1
InChIInChI=1S/C17H20FN3O3S2/c18-13-5-3-4-12(8-13)9-19-16(22)21-17-20-14(10-25-17)11-26(23,24)15-6-1-2-7-15/h3-5,8,10,15H,1-2,6-7,9,11H2,(H2,19,20,21,22)
InChIKeyQRMVITMAAWPJBO-UHFFFAOYSA-N
XLogP3.46
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
CID 25205672
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 87095634
N-[2-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]ethyl]-5-oxooxolane-2-carboxamide
CID 91497274
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-5-(methoxymethyl)oxolane-2-carboxamide
CID 91498125
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3-(methoxymethyl)oxolane-2-carboxamide
CID 91039775
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
thiadiazol-4-yl N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (CID 25207114) is 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)Nc1nc(CS(=O)(=O)C2CCCC2)cs1.
What is the InChIKey of 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is QRMVITMAAWPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S2/c18-13-5-3-4-12(8-13)9-19-16(22)21-17-20-14(10-25-17)11-26(23,24)15-6-1-2-7-15/h3-5,8,10,15H,1-2,6-7,9,11H2,(H2,19,20,21,22).
What are the key properties of 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 397.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 25207114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).