1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide

C26H31N5O2S — CID 166695116

IUPAC1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(-c2cccc(-c3cccc(CNC(=O)C4CCN(CCC(N)=O)CC4)c3)c2)cs1
InChIInChI=1S/C26H31N5O2S/c1-28-26-30-23(17-34-26)22-7-3-6-21(15-22)20-5-2-4-18(14-20)16-29-25(33)19-8-11-31(12-9-19)13-10-24(27)32/h2-7,14-15,17,19H,8-13,16H2,1H3,(H2,27,32)(H,28,30)(H,29,33)
InChIKeyMCEOHAHMCNRQMB-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.72
Rot. Bonds9

About 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide

1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 166695116) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID166695116
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(-c2cccc(-c3cccc(CNC(=O)C4CCN(CCC(N)=O)CC4)c3)c2)cs1
InChIInChI=1S/C26H31N5O2S/c1-28-26-30-23(17-34-26)22-7-3-6-21(15-22)20-5-2-4-18(14-20)16-29-25(33)19-8-11-31(12-9-19)13-10-24(27)32/h2-7,14-15,17,19H,8-13,16H2,1H3,(H2,27,32)(H,28,30)(H,29,33)
InChIKeyMCEOHAHMCNRQMB-UHFFFAOYSA-N
XLogP3.72
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]-1-(3-oxopropyl)azetidine-3-carboxamide
CID 156819972
N-benzyl-1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 24594905
1-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 71035260
N-[(3-methylphenyl)methyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025243
[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
CID 19439678
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 46629072
1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide
CID 68685951
1-acetyl-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]piperidine-4-carboxamide
CID 108725376
N-benzyl-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 133370734
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409351
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
N-[(4-fluorophenyl)methyl]-1-[2-oxo-2-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]piperidine-4-carboxamide
CID 55838677

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide (CID 166695116) is 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide is CNc1nc(-c2cccc(-c3cccc(CNC(=O)C4CCN(CCC(N)=O)CC4)c3)c2)cs1.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is MCEOHAHMCNRQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-28-26-30-23(17-34-26)22-7-3-6-21(15-22)20-5-2-4-18(14-20)16-29-25(33)19-8-11-31(12-9-19)13-10-24(27)32/h2-7,14-15,17,19H,8-13,16H2,1H3,(H2,27,32)(H,28,30)(H,29,33).
What are the key properties of 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide?
1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-N-[[3-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166695116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).