N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide

C25H44N6OS — CID 144655188

IUPACN,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide
SMILESCC(=O)Nc1ccccc1C1CCCNC1.CN.CN.CNCCN(C)Sc1ccccc1
InChIInChI=1S/C13H18N2O.C10H16N2S.2CH5N/c1-10(16)15-13-7-3-2-6-12(13)11-5-4-8-14-9-11;1-11-8-9-12(2)13-10-6-4-3-5-7-10;2*1-2/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H,15,16);3-7,11H,8-9H2,1-2H3;2*2H2,1H3
InChIKeyKBSURMKZHPGROX-UHFFFAOYSA-N
MW476.74 g/mol
LogP3.11
Rot. Bonds7

About N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide

N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide (PubChem CID 144655188) has the molecular formula C25H44N6OS and a molecular weight of 476.74 g/mol. Its IUPAC name is N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide.

Molecular Properties

Compound NameN,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide
PubChem CID144655188
Molecular FormulaC25H44N6OS
Molecular Weight476.74 g/mol
Exact Mass476.33
IUPAC NameN,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide
SMILESCC(=O)Nc1ccccc1C1CCCNC1.CN.CN.CNCCN(C)Sc1ccccc1
InChIInChI=1S/C13H18N2O.C10H16N2S.2CH5N/c1-10(16)15-13-7-3-2-6-12(13)11-5-4-8-14-9-11;1-11-8-9-12(2)13-10-6-4-3-5-7-10;2*1-2/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H,15,16);3-7,11H,8-9H2,1-2H3;2*2H2,1H3
InChIKeyKBSURMKZHPGROX-UHFFFAOYSA-N
XLogP3.11
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.74
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide?
The IUPAC name of N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide (CID 144655188) is N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide.
What is the SMILES notation for N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide?
The canonical SMILES for N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide is CC(=O)Nc1ccccc1C1CCCNC1.CN.CN.CNCCN(C)Sc1ccccc1.
What is the InChIKey of N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide?
The InChIKey is KBSURMKZHPGROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.C10H16N2S.2CH5N/c1-10(16)15-13-7-3-2-6-12(13)11-5-4-8-14-9-11;1-11-8-9-12(2)13-10-6-4-3-5-7-10;2*1-2/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H,15,16);3-7,11H,8-9H2,1-2H3;2*2H2,1H3.
What are the key properties of N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide?
N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide has a molecular weight of 476.74 g/mol, XLogP of 3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-phenylsulfanylethane-1,2-diamine;methanamine;N-(2-piperidin-3-ylphenyl)acetamide is sourced from PubChem (CID 144655188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).