N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide

C23H35N5O2S — CID 3630325

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
SMILESCC1CCCCN1CCCNC(=O)CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H35N5O2S/c1-17-6-2-3-10-26(17)11-5-9-24-21(29)13-25-23(31)27-14-18-12-19(16-27)20-7-4-8-22(30)28(20)15-18/h4,7-8,17-19H,2-3,5-6,9-16H2,1H3,(H,24,29)(H,25,31)
InChIKeyLPHFQHSOPGXPEB-UHFFFAOYSA-N
MW445.63 g/mol
LogP1.52
Rot. Bonds6

About N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide

N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide (PubChem CID 3630325) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
PubChem CID3630325
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
SMILESCC1CCCCN1CCCNC(=O)CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H35N5O2S/c1-17-6-2-3-10-26(17)11-5-9-24-21(29)13-25-23(31)27-14-18-12-19(16-27)20-7-4-8-22(30)28(20)15-18/h4,7-8,17-19H,2-3,5-6,9-16H2,1H3,(H,24,29)(H,25,31)
InChIKeyLPHFQHSOPGXPEB-UHFFFAOYSA-N
XLogP1.52
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304884
dimethyl (2S)-2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
CID 162909813
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
N-(cyclohexylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
CID 3403651
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348
methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate
CID 163075475
(1R,9R)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064299
(1S,9S)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064298
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(2-amino-2-oxoethyl) (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129199

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide (CID 3630325) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide is CC1CCCCN1CCCNC(=O)CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
The InChIKey is LPHFQHSOPGXPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-17-6-2-3-10-26(17)11-5-9-24-21(29)13-25-23(31)27-14-18-12-19(16-27)20-7-4-8-22(30)28(20)15-18/h4,7-8,17-19H,2-3,5-6,9-16H2,1H3,(H,24,29)(H,25,31).
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide has a molecular weight of 445.63 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide is sourced from PubChem (CID 3630325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).