1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea

C20H22F2N4O2S — CID 20829850

IUPAC1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)s1)C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C20H22F2N4O2S/c1-25(16-4-6-26(7-5-16)19(27)12-2-3-12)20(28)24-17-11-23-18(29-17)13-8-14(21)10-15(22)9-13/h8-12,16H,2-7H2,1H3,(H,24,28)
InChIKeyWUOROVCZMJHFCE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.95
Rot. Bonds4

About 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea

1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea (PubChem CID 20829850) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea
PubChem CID20829850
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)s1)C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C20H22F2N4O2S/c1-25(16-4-6-26(7-5-16)19(27)12-2-3-12)20(28)24-17-11-23-18(29-17)13-8-14(21)10-15(22)9-13/h8-12,16H,2-7H2,1H3,(H,24,28)
InChIKeyWUOROVCZMJHFCE-UHFFFAOYSA-N
XLogP3.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-4-yl]-1-methylurea
CID 10160974
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea
CID 10226311
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10136719
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 10161144
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
CID 161280002
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-(1-propanoylpyrrolidin-3-yl)urea
CID 20829906
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
CID 10275367
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea?
The IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea (CID 20829850) is 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea.
What is the SMILES notation for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea?
The canonical SMILES for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea is CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)s1)C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea?
The InChIKey is WUOROVCZMJHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-25(16-4-6-26(7-5-16)19(27)12-2-3-12)20(28)24-17-11-23-18(29-17)13-8-14(21)10-15(22)9-13/h8-12,16H,2-7H2,1H3,(H,24,28).
What are the key properties of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea?
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea has a molecular weight of 420.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]-1-methylurea is sourced from PubChem (CID 20829850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).