N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C24H31F3N4O4S — CID 175752327

IUPACN-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O2S.C2HF3O2/c27-22(25-28)20-15-24-21(29-20)7-4-10-26-11-8-16(9-12-26)14-23-19-13-18(19)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-6,15-16,18-19,23,28H,4,7-14H2,(H,25,27);(H,6,7)
InChIKeyQWKBBJCZWDANHH-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.69
Rot. Bonds9

About N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175752327) has the molecular formula C24H31F3N4O4S and a molecular weight of 528.60 g/mol. Its IUPAC name is N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175752327
Molecular FormulaC24H31F3N4O4S
Molecular Weight528.60 g/mol
Exact Mass528.20
IUPAC NameN-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O2S.C2HF3O2/c27-22(25-28)20-15-24-21(29-20)7-4-10-26-11-8-16(9-12-26)14-23-19-13-18(19)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-6,15-16,18-19,23,28H,4,7-14H2,(H,25,27);(H,6,7)
InChIKeyQWKBBJCZWDANHH-UHFFFAOYSA-N
XLogP3.69
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide
CID 162675460
N-hydroxy-2-(3-(4-(((2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)propyl)thiazole-5-carboxamide TFA Salt
CID 132117094
N-hydroxy-4-[3-[4-[[[2-(2-methyl-1,3-thiazol-5-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 155143270
N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175752235
N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175769503
2-ethyl-N-(phenyl(piperidin-4-yl)methyl)thiazole-5-carboxamide
CID 132228126
2-ethyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 48594642
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 48594820
2-tert-butyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 56085357
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 56217121
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 56270698
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]-N-methylpiperidine-3-carboxamide
CID 60293609

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175752327) is N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)c1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QWKBBJCZWDANHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.C2HF3O2/c27-22(25-28)20-15-24-21(29-20)7-4-10-26-11-8-16(9-12-26)14-23-19-13-18(19)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-6,15-16,18-19,23,28H,4,7-14H2,(H,25,27);(H,6,7).
What are the key properties of N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).