(2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate

C23H29N3O3S — CID 137372874

IUPAC(2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C=O)[C@H](C2CC2)C2CCN(C(=O)Oc3ccnc(C)c3C)CC2)s1
InChIInChI=1S/C23H29N3O3S/c1-15-4-7-21(30-15)26(14-27)22(18-5-6-18)19-9-12-25(13-10-19)23(28)29-20-8-11-24-17(3)16(20)2/h4,7-8,11,14,18-19,22H,5-6,9-10,12-13H2,1-3H3/t22-/m1/s1
InChIKeyUEFSWYHJLFXBDP-JOCHJYFZSA-N
MW427.57 g/mol
LogP4.72
Rot. Bonds6

About (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate

(2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 137372874) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID137372874
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C=O)[C@H](C2CC2)C2CCN(C(=O)Oc3ccnc(C)c3C)CC2)s1
InChIInChI=1S/C23H29N3O3S/c1-15-4-7-21(30-15)26(14-27)22(18-5-6-18)19-9-12-25(13-10-19)23(28)29-20-8-11-24-17(3)16(20)2/h4,7-8,11,14,18-19,22H,5-6,9-10,12-13H2,1-3H3/t22-/m1/s1
InChIKeyUEFSWYHJLFXBDP-JOCHJYFZSA-N
XLogP4.72
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2,3-dimethyl-4-pyridinyl) 4-[(1R)-1-[(5-methylthiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137385725
(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372972
(2-methyl-3-pyridinyl) 4-[(1R)-1-[(5-methylthiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 142509340
(2,4-dimethyl-3-pyridinyl) 4-[(1R)-1-[(5-methylthiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate;molecular hydrogen
CID 142509334
(2-methyl-3-pyridinyl) 4-[[(5-methylthiophene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 137385281
(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372835
(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372818
(2-methyl-3-pyridinyl) 4-(2-phenyl-4H-imidazol-5-yl)piperidine-1-carboxylate
CID 58270760
ethyl 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 84596951
(2,4-dimethyl-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372752
(3-hydroxy-2-methyl-4-pyridinyl) propanoate
CID 90934797
(2-methyl-3-pyridinyl) 4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 58270754

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate (CID 137372874) is (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(N(C=O)[C@H](C2CC2)C2CCN(C(=O)Oc3ccnc(C)c3C)CC2)s1.
What is the InChIKey of (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is UEFSWYHJLFXBDP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15-4-7-21(30-15)26(14-27)22(18-5-6-18)19-9-12-25(13-10-19)23(28)29-20-8-11-24-17(3)16(20)2/h4,7-8,11,14,18-19,22H,5-6,9-10,12-13H2,1-3H3/t22-/m1/s1.
What are the key properties of (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate?
(2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-pyridinyl) 4-[(R)-cyclopropyl-[formyl-(5-methylthiophen-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).