3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide

C30H39N5O3S — CID 140534991

IUPAC3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
SMILESCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCc2c(-c3ccncc3)cc(C)c(C(N)=O)c2C)CC1
InChIInChI=1S/C30H39N5O3S/c1-20-17-27(24-7-12-32-13-8-24)26(22(3)28(20)29(31)36)6-5-21(2)34-14-9-25(10-15-34)35(30(37)33-38-4)18-23-11-16-39-19-23/h7-8,11-13,16-17,19,21,25H,5-6,9-10,14-15,18H2,1-4H3,(H2,31,36)(H,33,37)/t21-/m1/s1
InChIKeySDNKLYOUFKTPPZ-OAQYLSRUSA-N
MW549.74 g/mol
LogP5.08
Rot. Bonds10

About 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide

3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide (PubChem CID 140534991) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
PubChem CID140534991
Molecular FormulaC30H39N5O3S
Molecular Weight549.74 g/mol
Exact Mass549.28
IUPAC Name3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
SMILESCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCc2c(-c3ccncc3)cc(C)c(C(N)=O)c2C)CC1
InChIInChI=1S/C30H39N5O3S/c1-20-17-27(24-7-12-32-13-8-24)26(22(3)28(20)29(31)36)6-5-21(2)34-14-9-25(10-15-34)35(30(37)33-38-4)18-23-11-16-39-19-23/h7-8,11-13,16-17,19,21,25H,5-6,9-10,14-15,18H2,1-4H3,(H2,31,36)(H,33,37)/t21-/m1/s1
InChIKeySDNKLYOUFKTPPZ-OAQYLSRUSA-N
XLogP5.08
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 140535065
2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 91514424
2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 140535015
5-[(3R)-3-[4-[acetyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
CID 140535049
6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15941082
5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
CID 143378917
N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide
CID 59458051
2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 140535063
6-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 143378881
5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
CID 140534969
1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea
CID 91283939
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-3-pyridin-4-yl-N-(thiophen-3-ylmethyl)propanamide
CID 68774075

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide?
The IUPAC name of 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide (CID 140534991) is 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide?
The canonical SMILES for 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide is CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCc2c(-c3ccncc3)cc(C)c(C(N)=O)c2C)CC1.
What is the InChIKey of 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide?
The InChIKey is SDNKLYOUFKTPPZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-20-17-27(24-7-12-32-13-8-24)26(22(3)28(20)29(31)36)6-5-21(2)34-14-9-25(10-15-34)35(30(37)33-38-4)18-23-11-16-39-19-23/h7-8,11-13,16-17,19,21,25H,5-6,9-10,14-15,18H2,1-4H3,(H2,31,36)(H,33,37)/t21-/m1/s1.
What are the key properties of 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide?
3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide has a molecular weight of 549.74 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 140534991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).