N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide

C22H21F2N5O2S — CID 54013762

IUPACN-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide
SMILESNc1nc(Nc2ccc(N3CCC(NC=O)CC3)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H21F2N5O2S/c23-16-2-1-3-17(24)18(16)19(31)20-21(25)28-22(32-20)27-14-4-6-15(7-5-14)29-10-8-13(9-11-29)26-12-30/h1-7,12-13H,8-11,25H2,(H,26,30)(H,27,28)
InChIKeyKUEAQELZKROPLU-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.69
Rot. Bonds7

About N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide

N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide (PubChem CID 54013762) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide.

Molecular Properties

Compound NameN-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide
PubChem CID54013762
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide
SMILESNc1nc(Nc2ccc(N3CCC(NC=O)CC3)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H21F2N5O2S/c23-16-2-1-3-17(24)18(16)19(31)20-21(25)28-22(32-20)27-14-4-6-15(7-5-14)29-10-8-13(9-11-29)26-12-30/h1-7,12-13H,8-11,25H2,(H,26,30)(H,27,28)
InChIKeyKUEAQELZKROPLU-UHFFFAOYSA-N
XLogP3.69
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide?
The IUPAC name of N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide (CID 54013762) is N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide.
What is the SMILES notation for N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide?
The canonical SMILES for N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide is Nc1nc(Nc2ccc(N3CCC(NC=O)CC3)cc2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide?
The InChIKey is KUEAQELZKROPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c23-16-2-1-3-17(24)18(16)19(31)20-21(25)28-22(32-20)27-14-4-6-15(7-5-14)29-10-8-13(9-11-29)26-12-30/h1-7,12-13H,8-11,25H2,(H,26,30)(H,27,28).
What are the key properties of N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide?
N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide has a molecular weight of 457.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide is sourced from PubChem (CID 54013762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).