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

C18H20ClF3N4O2S — CID 139466446

IUPAC1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea
SMILESCOc1cc(F)c([C@@H]2CN(CCF)CC[C@H]2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C18H20ClF3N4O2S/c1-28-10-6-12(21)16(13(22)7-10)11-9-26(5-3-20)4-2-14(11)24-17(27)25-18-23-8-15(19)29-18/h6-8,11,14H,2-5,9H2,1H3,(H2,23,24,25,27)/t11-,14-/m1/s1
InChIKeyYMRYVRWTOXZLMR-BXUZGUMPSA-N
MW448.90 g/mol
LogP4.03
Rot. Bonds6

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

1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea (PubChem CID 139466446) has the molecular formula C18H20ClF3N4O2S and a molecular weight of 448.90 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea
PubChem CID139466446
Molecular FormulaC18H20ClF3N4O2S
Molecular Weight448.90 g/mol
Exact Mass448.09
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea
SMILESCOc1cc(F)c([C@@H]2CN(CCF)CC[C@H]2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C18H20ClF3N4O2S/c1-28-10-6-12(21)16(13(22)7-10)11-9-26(5-3-20)4-2-14(11)24-17(27)25-18-23-8-15(19)29-18/h6-8,11,14H,2-5,9H2,1H3,(H2,23,24,25,27)/t11-,14-/m1/s1
InChIKeyYMRYVRWTOXZLMR-BXUZGUMPSA-N
XLogP4.03
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea (CID 139466446) is 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea is COc1cc(F)c([C@@H]2CN(CCF)CC[C@H]2NC(=O)Nc2ncc(Cl)s2)c(F)c1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea?
The InChIKey is YMRYVRWTOXZLMR-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2S/c1-28-10-6-12(21)16(13(22)7-10)11-9-26(5-3-20)4-2-14(11)24-17(27)25-18-23-8-15(19)29-18/h6-8,11,14H,2-5,9H2,1H3,(H2,23,24,25,27)/t11-,14-/m1/s1.
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea?
1-(5-chloro-1,3-thiazol-2-yl)-3-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea has a molecular weight of 448.90 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 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-[(3R,4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea is sourced from PubChem (CID 139466446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).