(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate

C22H22Cl2N4O2S — CID 167527944

IUPAC(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate
SMILESNc1ncc(-c2ccc(NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)cc2)s1
InChIInChI=1S/C22H22Cl2N4O2S/c23-16-9-14(10-17(24)11-16)13-30-22(29)28-7-5-19(6-8-28)27-18-3-1-15(2-4-18)20-12-26-21(25)31-20/h1-4,9-12,19,27H,5-8,13H2,(H2,25,26)
InChIKeyICRHBPWKOXIMAO-UHFFFAOYSA-N
MW477.42 g/mol
LogP5.91
Rot. Bonds5

About (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate

(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate (PubChem CID 167527944) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate
PubChem CID167527944
Molecular FormulaC22H22Cl2N4O2S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate
SMILESNc1ncc(-c2ccc(NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)cc2)s1
InChIInChI=1S/C22H22Cl2N4O2S/c23-16-9-14(10-17(24)11-16)13-30-22(29)28-7-5-19(6-8-28)27-18-3-1-15(2-4-18)20-12-26-21(25)31-20/h1-4,9-12,19,27H,5-8,13H2,(H2,25,26)
InChIKeyICRHBPWKOXIMAO-UHFFFAOYSA-N
XLogP5.91
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
CID 167527968
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 167527990
(3,5-dichlorophenyl)methyl 4-[[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 167528010
benzyl 4-[3-(difluoromethoxy)anilino]piperidine-1-carboxylate
CID 114280142
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate (CID 167527944) is (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate is Nc1ncc(-c2ccc(NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)cc2)s1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate?
The InChIKey is ICRHBPWKOXIMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c23-16-9-14(10-17(24)11-16)13-30-22(29)28-7-5-19(6-8-28)27-18-3-1-15(2-4-18)20-12-26-21(25)31-20/h1-4,9-12,19,27H,5-8,13H2,(H2,25,26).
What are the key properties of (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate?
(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate has a molecular weight of 477.42 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 167527944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).