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

C18H20ClF3N4O2S — CID 139466486

IUPAC1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea
SMILESCOc1cc(F)c([C@H](F)CC2CNCCC2NC(=O)Nc2cnc(Cl)s2)c(F)c1
InChIInChI=1S/C18H20ClF3N4O2S/c1-28-10-5-12(21)16(13(22)6-10)11(20)4-9-7-23-3-2-14(9)25-18(27)26-15-8-24-17(19)29-15/h5-6,8-9,11,14,23H,2-4,7H2,1H3,(H2,25,26,27)/t9?,11-,14?/m1/s1
InChIKeyULNZLCYFHKHMEN-GOSTWBGLSA-N
MW448.90 g/mol
LogP4.28
Rot. Bonds6

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

1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea (PubChem CID 139466486) has the molecular formula C18H20ClF3N4O2S and a molecular weight of 448.90 g/mol. Its IUPAC name is 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea
PubChem CID139466486
Molecular FormulaC18H20ClF3N4O2S
Molecular Weight448.90 g/mol
Exact Mass448.09
IUPAC Name1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea
SMILESCOc1cc(F)c([C@H](F)CC2CNCCC2NC(=O)Nc2cnc(Cl)s2)c(F)c1
InChIInChI=1S/C18H20ClF3N4O2S/c1-28-10-5-12(21)16(13(22)6-10)11(20)4-9-7-23-3-2-14(9)25-18(27)26-15-8-24-17(19)29-15/h5-6,8-9,11,14,23H,2-4,7H2,1H3,(H2,25,26,27)/t9?,11-,14?/m1/s1
InChIKeyULNZLCYFHKHMEN-GOSTWBGLSA-N
XLogP4.28
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US10265310, Example 56
CID 134347573
1-(5-Chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134347572
1-(5-Chloro-1,3-thiazol-2-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
CID 139466343
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
1-(2-Chloro-1,3-thiazol-5-yl)-3-[3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea
CID 139466542
Tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 139475492
1-(5-chloro-1,3-thiazol-2-yl)-3-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
CID 139475858
1-(2-chloro-1,3-thiazol-5-yl)-3-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoroethyl)piperidin-4-yl]urea
CID 139475915
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51324856
1-[1-[(3-Fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(1,3-thiazol-2-yl)urea
CID 55928902
4-(1,3-thiazol-2-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxamide
CID 60479663
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 86916148

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea (CID 139466486) is 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea is COc1cc(F)c([C@H](F)CC2CNCCC2NC(=O)Nc2cnc(Cl)s2)c(F)c1.
What is the InChIKey of 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea?
The InChIKey is ULNZLCYFHKHMEN-GOSTWBGLSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2S/c1-28-10-5-12(21)16(13(22)6-10)11(20)4-9-7-23-3-2-14(9)25-18(27)26-15-8-24-17(19)29-15/h5-6,8-9,11,14,23H,2-4,7H2,1H3,(H2,25,26,27)/t9?,11-,14?/m1/s1.
What are the key properties of 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea?
1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea has a molecular weight of 448.90 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,3-thiazol-5-yl)-3-[3-[(2R)-2-(2,6-difluoro-4-methoxyphenyl)-2-fluoroethyl]piperidin-4-yl]urea is sourced from PubChem (CID 139466486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).