3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

C25H34ClN3OS — CID 59450242

IUPAC3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1cc2c(s1)Cc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(CCCCCCl)c1-2
InChIInChI=1S/C25H34ClN3OS/c1-15-11-18-21(31-15)13-19-22(28-29(23(18)19)10-6-4-5-9-26)24(30)27-14-16-7-8-17-12-20(16)25(17,2)3/h11,16-17,20H,4-10,12-14H2,1-3H3,(H,27,30)
InChIKeyKBGHGPGXZVERPW-UHFFFAOYSA-N
MW460.09 g/mol
LogP6.04
Rot. Bonds8

About 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (PubChem CID 59450242) has the molecular formula C25H34ClN3OS and a molecular weight of 460.09 g/mol. Its IUPAC name is 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
PubChem CID59450242
Molecular FormulaC25H34ClN3OS
Molecular Weight460.09 g/mol
Exact Mass459.21
IUPAC Name3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1cc2c(s1)Cc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(CCCCCCl)c1-2
InChIInChI=1S/C25H34ClN3OS/c1-15-11-18-21(31-15)13-19-22(28-29(23(18)19)10-6-4-5-9-26)24(30)27-14-16-7-8-17-12-20(16)25(17,2)3/h11,16-17,20H,4-10,12-14H2,1-3H3,(H,27,30)
InChIKeyKBGHGPGXZVERPW-UHFFFAOYSA-N
XLogP6.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.09
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The IUPAC name of 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (CID 59450242) is 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.
What is the SMILES notation for 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The canonical SMILES for 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is Cc1cc2c(s1)Cc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(CCCCCCl)c1-2.
What is the InChIKey of 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The InChIKey is KBGHGPGXZVERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3OS/c1-15-11-18-21(31-15)13-19-22(28-29(23(18)19)10-6-4-5-9-26)24(30)27-14-16-7-8-17-12-20(16)25(17,2)3/h11,16-17,20H,4-10,12-14H2,1-3H3,(H,27,30).
What are the key properties of 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide has a molecular weight of 460.09 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is sourced from PubChem (CID 59450242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).