N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide

C24H38N2OS — CID 144523208

IUPACN-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide
SMILESCC1=CCC(C)=CC(SNC(C)(C)C(=O)NC2C(C)CC3CC(C)CC2C3)=C1
InChIInChI=1S/C24H38N2OS/c1-15-7-8-16(2)12-21(11-15)28-26-24(5,6)23(27)25-22-18(4)13-19-9-17(3)10-20(22)14-19/h7,11-12,17-20,22,26H,8-10,13-14H2,1-6H3,(H,25,27)
InChIKeySMMLAFJOTSBPGT-UHFFFAOYSA-N
MW402.65 g/mol
LogP5.76
Rot. Bonds5

About N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide

N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide (PubChem CID 144523208) has the molecular formula C24H38N2OS and a molecular weight of 402.65 g/mol. Its IUPAC name is N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide
PubChem CID144523208
Molecular FormulaC24H38N2OS
Molecular Weight402.65 g/mol
Exact Mass402.27
IUPAC NameN-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide
SMILESCC1=CCC(C)=CC(SNC(C)(C)C(=O)NC2C(C)CC3CC(C)CC2C3)=C1
InChIInChI=1S/C24H38N2OS/c1-15-7-8-16(2)12-21(11-15)28-26-24(5,6)23(27)25-22-18(4)13-19-9-17(3)10-20(22)14-19/h7,11-12,17-20,22,26H,8-10,13-14H2,1-6H3,(H,25,27)
InChIKeySMMLAFJOTSBPGT-UHFFFAOYSA-N
XLogP5.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide with MolForge

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Related Compounds

N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide
CID 144522182
2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522743
2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522767
(2E)-N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethyl]-3,7-dimethylocta-2,6-dienamide
CID 154964542
N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 166814817

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide?
The IUPAC name of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide (CID 144523208) is N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide.
What is the SMILES notation for N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide?
The canonical SMILES for N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide is CC1=CCC(C)=CC(SNC(C)(C)C(=O)NC2C(C)CC3CC(C)CC2C3)=C1.
What is the InChIKey of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide?
The InChIKey is SMMLAFJOTSBPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2OS/c1-15-7-8-16(2)12-21(11-15)28-26-24(5,6)23(27)25-22-18(4)13-19-9-17(3)10-20(22)14-19/h7,11-12,17-20,22,26H,8-10,13-14H2,1-6H3,(H,25,27).
What are the key properties of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide?
N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide has a molecular weight of 402.65 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide is sourced from PubChem (CID 144523208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).