N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide

C23H30N4O2S — CID 86862340

IUPACN-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide
SMILESCN(C)CCNC(=O)C1CCN(C(=O)c2ccc(SCc3cccnc3)cc2)CC1
InChIInChI=1S/C23H30N4O2S/c1-26(2)15-12-25-22(28)19-9-13-27(14-10-19)23(29)20-5-7-21(8-6-20)30-17-18-4-3-11-24-16-18/h3-8,11,16,19H,9-10,12-15,17H2,1-2H3,(H,25,28)
InChIKeyYVSVDDNNOBWKKP-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.90
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide (PubChem CID 86862340) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide
PubChem CID86862340
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide
SMILESCN(C)CCNC(=O)C1CCN(C(=O)c2ccc(SCc3cccnc3)cc2)CC1
InChIInChI=1S/C23H30N4O2S/c1-26(2)15-12-25-22(28)19-9-13-27(14-10-19)23(29)20-5-7-21(8-6-20)30-17-18-4-3-11-24-16-18/h3-8,11,16,19H,9-10,12-15,17H2,1-2H3,(H,25,28)
InChIKeyYVSVDDNNOBWKKP-UHFFFAOYSA-N
XLogP2.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55691441
N-[2-(dimethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 86915487
N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 113003438
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 55684571
N-(3-phenylpropyl)-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 36982143
1-(3-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 113003453
N-[2-(3-methoxyphenyl)ethyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113004742
N-[2-(dimethylamino)ethyl]-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 86945861
2-N-[2-(dimethylamino)ethyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133655
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide (CID 86862340) is N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide is CN(C)CCNC(=O)C1CCN(C(=O)c2ccc(SCc3cccnc3)cc2)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide?
The InChIKey is YVSVDDNNOBWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-26(2)15-12-25-22(28)19-9-13-27(14-10-19)23(29)20-5-7-21(8-6-20)30-17-18-4-3-11-24-16-18/h3-8,11,16,19H,9-10,12-15,17H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 86862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).