1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C18H19F2N5O2S — CID 167101880

IUPAC1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(N3CCCC(F)(F)C3)cn2)cs1
InChIInChI=1S/C18H19F2N5O2S/c1-2-16-23-15(10-28-16)24-17(27)22-14(9-26)13-5-4-12(8-21-13)25-7-3-6-18(19,20)11-25/h1,4-5,8,10,14,26H,3,6-7,9,11H2,(H2,22,24,27)
InChIKeyHURQOIRCOPPNIO-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.61
Rot. Bonds5

About 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101880) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101880
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(N3CCCC(F)(F)C3)cn2)cs1
InChIInChI=1S/C18H19F2N5O2S/c1-2-16-23-15(10-28-16)24-17(27)22-14(9-26)13-5-4-12(8-21-13)25-7-3-6-18(19,20)11-25/h1,4-5,8,10,14,26H,3,6-7,9,11H2,(H2,22,24,27)
InChIKeyHURQOIRCOPPNIO-UHFFFAOYSA-N
XLogP2.61
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[5-[2-(2,2-Difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101842
1-[1-[5-[2-(1-Cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101865
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-5-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223090
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-6-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223105
1-[(1R)-1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223117
1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223125
1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223174
1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223189
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223217
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223232
1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
CID 169223244
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
CID 171400993

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101880) is 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(N3CCCC(F)(F)C3)cn2)cs1.
What is the InChIKey of 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is HURQOIRCOPPNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c1-2-16-23-15(10-28-16)24-17(27)22-14(9-26)13-5-4-12(8-21-13)25-7-3-6-18(19,20)11-25/h1,4-5,8,10,14,26H,3,6-7,9,11H2,(H2,22,24,27).
What are the key properties of 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 407.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).