methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate

C22H28N4O3S — CID 165421768

IUPACmethyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)N1CCC(c2ccccc2)(c2csc(N)n2)CC1
InChIInChI=1S/C22H28N4O3S/c1-29-21(28)26-12-6-5-9-17(26)19(27)25-13-10-22(11-14-25,16-7-3-2-4-8-16)18-15-30-20(23)24-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,23,24)
InChIKeyKGFMHLNNTPXONY-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate

methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 165421768) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID165421768
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Namemethyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)N1CCC(c2ccccc2)(c2csc(N)n2)CC1
InChIInChI=1S/C22H28N4O3S/c1-29-21(28)26-12-6-5-9-17(26)19(27)25-13-10-22(11-14-25,16-7-3-2-4-8-16)18-15-30-20(23)24-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,23,24)
InChIKeyKGFMHLNNTPXONY-UHFFFAOYSA-N
XLogP3.25
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 165425692
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;dihydrochloride
CID 166599615
1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 165418490
(2-amino-1,3-thiazol-5-yl)-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone
CID 165426176
1-[2-(4-imidazo[1,2-a]pyridin-2-yl-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 165420293
5-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]-1-methylpiperazin-2-one;dihydrochloride
CID 166599817
1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 165427482
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 165423031
[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 165424336
methyl (2R)-2-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 44550100
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 165423923
methyl 2-(4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 134793006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate (CID 165421768) is methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)N1CCC(c2ccccc2)(c2csc(N)n2)CC1.
What is the InChIKey of methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is KGFMHLNNTPXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-29-21(28)26-12-6-5-9-17(26)19(27)25-13-10-22(11-14-25,16-7-3-2-4-8-16)18-15-30-20(23)24-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,23,24).
What are the key properties of methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate?
methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 165421768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).