[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid

C18H26BrF3N4O4S — CID 67145469

IUPAC[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)O)C(c1nccs1)N1CCC(C(F)(F)F)C(Br)C1
InChIInChI=1S/C18H26BrF3N4O4S/c1-17(2,3)30-16(29)25-12(8-24-15(27)28)13(14-23-5-7-31-14)26-6-4-10(11(19)9-26)18(20,21)22/h5,7,10-13,24H,4,6,8-9H2,1-3H3,(H,25,29)(H,27,28)/t10?,11?,12-,13?/m0/s1
InChIKeyKNRVYKDOFLTSGQ-ARAJFMJPSA-N
MW531.40 g/mol
LogP3.99
Rot. Bonds6

About [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid

[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid (PubChem CID 67145469) has the molecular formula C18H26BrF3N4O4S and a molecular weight of 531.40 g/mol. Its IUPAC name is [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid
PubChem CID67145469
Molecular FormulaC18H26BrF3N4O4S
Molecular Weight531.40 g/mol
Exact Mass530.08
IUPAC Name[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)O)C(c1nccs1)N1CCC(C(F)(F)F)C(Br)C1
InChIInChI=1S/C18H26BrF3N4O4S/c1-17(2,3)30-16(29)25-12(8-24-15(27)28)13(14-23-5-7-31-14)26-6-4-10(11(19)9-26)18(20,21)22/h5,7,10-13,24H,4,6,8-9H2,1-3H3,(H,25,29)(H,27,28)/t10?,11?,12-,13?/m0/s1
InChIKeyKNRVYKDOFLTSGQ-ARAJFMJPSA-N
XLogP3.99
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid
CID 67144960
tert-butyl N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
CID 118297268
tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 140570139
Tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]-(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 57855138
tert-Butyl ((1-(1-(thiazol-2-yl)ethyl)piperidin-4-yl)methyl)carbamate
CID 60137397
tert-Butyl ((1-(1-(thiazol-2-yl)ethyl)piperidin-3-yl)methyl)carbamate
CID 60137398
tert-Butyl (1-(1-(thiazol-2-yl)ethyl)piperidin-4-yl)carbamate
CID 60137399
tert-Butyl 3-(((1-(thiazol-2-yl)ethyl)amino)methyl)piperidine-1-carboxylate
CID 66569585
Tert-butyl ((1-(1-(thiazol-2-yl)ethyl)piperidin-2-yl)methyl)carbamate
CID 71633448
tert-Butyl 4-(((1-(thiazol-2-yl)ethyl)amino)methyl)piperidine-1-carboxylate
CID 71633626
tert-butyl N-[[1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 86329883
tert-butyl N-[[1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 86329885

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid?
The IUPAC name of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid (CID 67145469) is [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid.
What is the SMILES notation for [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid?
The canonical SMILES for [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CNC(=O)O)C(c1nccs1)N1CCC(C(F)(F)F)C(Br)C1.
What is the InChIKey of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid?
The InChIKey is KNRVYKDOFLTSGQ-ARAJFMJPSA-N. The full InChI is InChI=1S/C18H26BrF3N4O4S/c1-17(2,3)30-16(29)25-12(8-24-15(27)28)13(14-23-5-7-31-14)26-6-4-10(11(19)9-26)18(20,21)22/h5,7,10-13,24H,4,6,8-9H2,1-3H3,(H,25,29)(H,27,28)/t10?,11?,12-,13?/m0/s1.
What are the key properties of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid?
[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid has a molecular weight of 531.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid is sourced from PubChem (CID 67145469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).