3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide

C18H17F2N3OS — CID 23649261

IUPAC3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide
SMILESCc1csc(N2CCC(NC(=O)C#Cc3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C18H17F2N3OS/c1-12-11-25-18(21-12)23-8-6-15(7-9-23)22-17(24)5-3-13-2-4-14(19)10-16(13)20/h2,4,10-11,15H,6-9H2,1H3,(H,22,24)
InChIKeyRQGIFGNMBVWPSP-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.87
Rot. Bonds2

About 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide

3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide (PubChem CID 23649261) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide
PubChem CID23649261
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide
SMILESCc1csc(N2CCC(NC(=O)C#Cc3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C18H17F2N3OS/c1-12-11-25-18(21-12)23-8-6-15(7-9-23)22-17(24)5-3-13-2-4-14(19)10-16(13)20/h2,4,10-11,15H,6-9H2,1H3,(H,22,24)
InChIKeyRQGIFGNMBVWPSP-UHFFFAOYSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide (CID 23649261) is 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide is Cc1csc(N2CCC(NC(=O)C#Cc3ccc(F)cc3F)CC2)n1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide?
The InChIKey is RQGIFGNMBVWPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-12-11-25-18(21-12)23-8-6-15(7-9-23)22-17(24)5-3-13-2-4-14(19)10-16(13)20/h2,4,10-11,15H,6-9H2,1H3,(H,22,24).
What are the key properties of 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide?
3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide has a molecular weight of 361.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide is sourced from PubChem (CID 23649261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).