1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C18H21F2N3OS — CID 24817351

IUPAC1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H21F2N3OS/c1-12-17(25-11-21-12)6-7-18(24)23-8-2-3-14(10-23)22-13-4-5-15(19)16(20)9-13/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3
InChIKeyWJTSZLAEPGAKFV-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.77
Rot. Bonds5

About 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 24817351) has the molecular formula C18H21F2N3OS and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID24817351
Molecular FormulaC18H21F2N3OS
Molecular Weight365.45 g/mol
Exact Mass365.14
IUPAC Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H21F2N3OS/c1-12-17(25-11-21-12)6-7-18(24)23-8-2-3-14(10-23)22-13-4-5-15(19)16(20)9-13/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3
InChIKeyWJTSZLAEPGAKFV-UHFFFAOYSA-N
XLogP3.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 24817351) is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is WJTSZLAEPGAKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3OS/c1-12-17(25-11-21-12)6-7-18(24)23-8-2-3-14(10-23)22-13-4-5-15(19)16(20)9-13/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3.
What are the key properties of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 365.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 24817351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).