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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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).