1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol

C15H16ClF2N3OS — CID 168580770

IUPAC1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol
SMILESOC1CCN(c2c(F)cc(NCc3cnc(Cl)s3)cc2F)CC1
InChIInChI=1S/C15H16ClF2N3OS/c16-15-20-8-11(23-15)7-19-9-5-12(17)14(13(18)6-9)21-3-1-10(22)2-4-21/h5-6,8,10,19,22H,1-4,7H2
InChIKeyNJOMMZZRLAATIF-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.65
Rot. Bonds4

About 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol

1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol (PubChem CID 168580770) has the molecular formula C15H16ClF2N3OS and a molecular weight of 359.83 g/mol. Its IUPAC name is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol
PubChem CID168580770
Molecular FormulaC15H16ClF2N3OS
Molecular Weight359.83 g/mol
Exact Mass359.07
IUPAC Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol
SMILESOC1CCN(c2c(F)cc(NCc3cnc(Cl)s3)cc2F)CC1
InChIInChI=1S/C15H16ClF2N3OS/c16-15-20-8-11(23-15)7-19-9-5-12(17)14(13(18)6-9)21-3-1-10(22)2-4-21/h5-6,8,10,19,22H,1-4,7H2
InChIKeyNJOMMZZRLAATIF-UHFFFAOYSA-N
XLogP3.65
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[(1,3-thiazol-5-yl)methyl]aniline
CID 20699525
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroaniline
CID 155676651
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,4-difluoroaniline
CID 155676657
2-Chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 6986607
2-Chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 7085032
2-fluoro-1-N-methyl-1-N-propan-2-yl-4-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine
CID 55110096
2,6-difluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,4-diamine
CID 61280409
2-(4-Fluoroanilino)-2-(1,3-thiazol-5-yl)ethanol
CID 104078127
2-(3-Fluoroanilino)-2-(1,3-thiazol-5-yl)ethanol
CID 104078148
2-(2-Fluoroanilino)-2-(1,3-thiazol-5-yl)ethanol
CID 104078152
1-[2-Fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-ol
CID 110905903
1-[4-Fluoro-2-[1-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethyl]phenyl]piperidin-4-ol
CID 111122906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol (CID 168580770) is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol is OC1CCN(c2c(F)cc(NCc3cnc(Cl)s3)cc2F)CC1.
What is the InChIKey of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol?
The InChIKey is NJOMMZZRLAATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3OS/c16-15-20-8-11(23-15)7-19-9-5-12(17)14(13(18)6-9)21-3-1-10(22)2-4-21/h5-6,8,10,19,22H,1-4,7H2.
What are the key properties of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol?
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol has a molecular weight of 359.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol is sourced from PubChem (CID 168580770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).