N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide

C24H32BrN3O2S — CID 140514148

IUPACN-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide
SMILESCN(C)C1(c2cccs2)CCC(NC(=O)CCCC(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C24H32BrN3O2S/c1-28(2)24(21-8-5-15-31-21)13-11-20(12-14-24)27-23(30)10-4-9-22(29)26-17-18-6-3-7-19(25)16-18/h3,5-8,15-16,20H,4,9-14,17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyHHBAOLKIIPVQLF-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.81
Rot. Bonds9

About N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide

N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide (PubChem CID 140514148) has the molecular formula C24H32BrN3O2S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide
PubChem CID140514148
Molecular FormulaC24H32BrN3O2S
Molecular Weight506.51 g/mol
Exact Mass505.14
IUPAC NameN-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide
SMILESCN(C)C1(c2cccs2)CCC(NC(=O)CCCC(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C24H32BrN3O2S/c1-28(2)24(21-8-5-15-31-21)13-11-20(12-14-24)27-23(30)10-4-9-22(29)26-17-18-6-3-7-19(25)16-18/h3,5-8,15-16,20H,4,9-14,17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyHHBAOLKIIPVQLF-UHFFFAOYSA-N
XLogP4.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide (CID 140514148) is N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide is CN(C)C1(c2cccs2)CCC(NC(=O)CCCC(=O)NCc2cccc(Br)c2)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide?
The InChIKey is HHBAOLKIIPVQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O2S/c1-28(2)24(21-8-5-15-31-21)13-11-20(12-14-24)27-23(30)10-4-9-22(29)26-17-18-6-3-7-19(25)16-18/h3,5-8,15-16,20H,4,9-14,17H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide?
N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide has a molecular weight of 506.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N'-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]pentanediamide is sourced from PubChem (CID 140514148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).