5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide

C29H44N6OS2 — CID 166075184

IUPAC5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
SMILESCSN(C)c1ccc(CN2CC(CN)C2)cc1C(=O)Nc1ccc(SN2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C29H44N6OS2/c1-22(2)11-12-33-13-15-35(16-14-33)38-26-8-6-25(7-9-26)31-29(36)27-17-23(5-10-28(27)32(3)37-4)19-34-20-24(18-30)21-34/h5-10,17,22,24H,11-16,18-21,30H2,1-4H3,(H,31,36)
InChIKeyCPHSMPSSNHTTHM-UHFFFAOYSA-N
MW556.85 g/mol
LogP4.71
Rot. Bonds12

About 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide

5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide (PubChem CID 166075184) has the molecular formula C29H44N6OS2 and a molecular weight of 556.85 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide.

Molecular Properties

Compound Name5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
PubChem CID166075184
Molecular FormulaC29H44N6OS2
Molecular Weight556.85 g/mol
Exact Mass556.30
IUPAC Name5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
SMILESCSN(C)c1ccc(CN2CC(CN)C2)cc1C(=O)Nc1ccc(SN2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C29H44N6OS2/c1-22(2)11-12-33-13-15-35(16-14-33)38-26-8-6-25(7-9-26)31-29(36)27-17-23(5-10-28(27)32(3)37-4)19-34-20-24(18-30)21-34/h5-10,17,22,24H,11-16,18-21,30H2,1-4H3,(H,31,36)
InChIKeyCPHSMPSSNHTTHM-UHFFFAOYSA-N
XLogP4.71
TPSA68.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 175806747
N-(3,4-difluorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529986
N-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 63596528
N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
CID 176993588
2,5-difluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743754
2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
CID 11714122
N-[4-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 45183025
N-(4-cyanophenyl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 113110702
5-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 120647871
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,4-dimethylbenzamide
CID 55664564
3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
CID 70326607

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
The IUPAC name of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide (CID 166075184) is 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide.
What is the SMILES notation for 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
The canonical SMILES for 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide is CSN(C)c1ccc(CN2CC(CN)C2)cc1C(=O)Nc1ccc(SN2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
The InChIKey is CPHSMPSSNHTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6OS2/c1-22(2)11-12-33-13-15-35(16-14-33)38-26-8-6-25(7-9-26)31-29(36)27-17-23(5-10-28(27)32(3)37-4)19-34-20-24(18-30)21-34/h5-10,17,22,24H,11-16,18-21,30H2,1-4H3,(H,31,36).
What are the key properties of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide?
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide has a molecular weight of 556.85 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide is sourced from PubChem (CID 166075184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).