4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide

C30H32N4O4S — CID 71115564

IUPAC4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)N2CCC(CSC3CCOC3=O)CC2)c1
InChIInChI=1S/C30H32N4O4S/c31-18-24-5-4-22(28(35)33-25-6-11-32-12-7-25)17-26(24)21-2-1-3-23(16-21)29(36)34-13-8-20(9-14-34)19-39-27-10-15-38-30(27)37/h1-7,11-12,16-17,20,27H,8-10,13-15,18-19,31H2,(H,32,33,35)
InChIKeyVZHZEINGZHIWKX-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.36
Rot. Bonds8

About 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide

4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide (PubChem CID 71115564) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
PubChem CID71115564
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)N2CCC(CSC3CCOC3=O)CC2)c1
InChIInChI=1S/C30H32N4O4S/c31-18-24-5-4-22(28(35)33-25-6-11-32-12-7-25)17-26(24)21-2-1-3-23(16-21)29(36)34-13-8-20(9-14-34)19-39-27-10-15-38-30(27)37/h1-7,11-12,16-17,20,27H,8-10,13-15,18-19,31H2,(H,32,33,35)
InChIKeyVZHZEINGZHIWKX-UHFFFAOYSA-N
XLogP4.36
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide with MolForge

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Related Compounds

4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
CID 78318969
4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide
CID 126737924
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
CID 140617778
(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
CID 89287279
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292439
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292493
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
CID 126737919
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide (CID 71115564) is 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)N2CCC(CSC3CCOC3=O)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide?
The InChIKey is VZHZEINGZHIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c31-18-24-5-4-22(28(35)33-25-6-11-32-12-7-25)17-26(24)21-2-1-3-23(16-21)29(36)34-13-8-20(9-14-34)19-39-27-10-15-38-30(27)37/h1-7,11-12,16-17,20,27H,8-10,13-15,18-19,31H2,(H,32,33,35).
What are the key properties of 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide?
4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide has a molecular weight of 544.68 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 71115564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).