1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea

C16H17ClF2N4O2S — CID 139466343

IUPAC1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
SMILESCOc1cc(F)c(C2CNCCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C16H17ClF2N4O2S/c1-25-8-4-10(18)14(11(19)5-8)9-6-20-3-2-12(9)22-15(24)23-16-21-7-13(17)26-16/h4-5,7,9,12,20H,2-3,6H2,1H3,(H2,21,22,23,24)
InChIKeyWAXNIEQFTWYEHQ-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.35
Rot. Bonds4

About 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea

1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea (PubChem CID 139466343) has the molecular formula C16H17ClF2N4O2S and a molecular weight of 402.85 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
PubChem CID139466343
Molecular FormulaC16H17ClF2N4O2S
Molecular Weight402.85 g/mol
Exact Mass402.07
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
SMILESCOc1cc(F)c(C2CNCCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C16H17ClF2N4O2S/c1-25-8-4-10(18)14(11(19)5-8)9-6-20-3-2-12(9)22-15(24)23-16-21-7-13(17)26-16/h4-5,7,9,12,20H,2-3,6H2,1H3,(H2,21,22,23,24)
InChIKeyWAXNIEQFTWYEHQ-UHFFFAOYSA-N
XLogP3.35
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea (CID 139466343) is 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea is COc1cc(F)c(C2CNCCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea?
The InChIKey is WAXNIEQFTWYEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4O2S/c1-25-8-4-10(18)14(11(19)5-8)9-6-20-3-2-12(9)22-15(24)23-16-21-7-13(17)26-16/h4-5,7,9,12,20H,2-3,6H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea?
1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea has a molecular weight of 402.85 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea is sourced from PubChem (CID 139466343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).