N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide

C17H23N3O2S — CID 171554541

IUPACN-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide
SMILESCN(S)c1cccc(C#CCOC2CCNCC2)c1N(C)C=O
InChIInChI=1S/C17H23N3O2S/c1-19(13-21)17-14(5-3-7-16(17)20(2)23)6-4-12-22-15-8-10-18-11-9-15/h3,5,7,13,15,18,23H,8-12H2,1-2H3
InChIKeyMOCVWZAUWUQMPF-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.68
Rot. Bonds5

About N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide

N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide (PubChem CID 171554541) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide
PubChem CID171554541
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide
SMILESCN(S)c1cccc(C#CCOC2CCNCC2)c1N(C)C=O
InChIInChI=1S/C17H23N3O2S/c1-19(13-21)17-14(5-3-7-16(17)20(2)23)6-4-12-22-15-8-10-18-11-9-15/h3,5,7,13,15,18,23H,8-12H2,1-2H3
InChIKeyMOCVWZAUWUQMPF-UHFFFAOYSA-N
XLogP1.68
TPSA44.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 155248750
tert-butyl 4-[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 170145253
4-[3-[(3R,4R)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-1H-benzimidazol-2-one
CID 172632606
[1-[2-Amino-6-(trifluoromethyl)anilino]-2,2-dimethylpropyl] piperidine-1-carboxylate
CID 176153965
N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 25343804
1-(4-Ethoxypiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 53540804
N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]formamide
CID 168650925
2-(3-Ethynylanilino)-1-(2-methylmorpholin-4-yl)ethanone
CID 45813719
N-(8-amino-1,2,3,4-tetrahydroquinolin-3-yl)-N-propylformamide
CID 19919436
4-[(2-Amino-6-methylphenyl)amino]-1-ethoxycarbonylpiperidine
CID 22380762
Tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate
CID 67170277
(R)-tert-butyl 2-((2-amino-4-methylphenylamino)methyl)morpholine-4-carboxylate
CID 67170278

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide?
The IUPAC name of N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide (CID 171554541) is N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide.
What is the SMILES notation for N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide?
The canonical SMILES for N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide is CN(S)c1cccc(C#CCOC2CCNCC2)c1N(C)C=O.
What is the InChIKey of N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide?
The InChIKey is MOCVWZAUWUQMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-19(13-21)17-14(5-3-7-16(17)20(2)23)6-4-12-22-15-8-10-18-11-9-15/h3,5,7,13,15,18,23H,8-12H2,1-2H3.
What are the key properties of N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide?
N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide has a molecular weight of 333.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[methyl(sulfanyl)amino]-6-(3-piperidin-4-yloxyprop-1-ynyl)phenyl]formamide is sourced from PubChem (CID 171554541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).