3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C29H42N4O2S — CID 137053436

IUPAC3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILES[H]/N=C(\c1ccccc1S)N1CCN(CC2CCCCC2CN(C)C(=O)C2C3CCC(C3)C2C=O)CC1
InChIInChI=1S/C29H42N4O2S/c1-31(29(35)27-21-11-10-20(16-21)25(27)19-34)17-22-6-2-3-7-23(22)18-32-12-14-33(15-13-32)28(30)24-8-4-5-9-26(24)36/h4-5,8-9,19-23,25,27,30,36H,2-3,6-7,10-18H2,1H3/b30-28+
InChIKeyDNNDKXRGYZWLNO-SJCQXOIGSA-N
MW510.75 g/mol
LogP4.04
Rot. Bonds7

About 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 137053436) has the molecular formula C29H42N4O2S and a molecular weight of 510.75 g/mol. Its IUPAC name is 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID137053436
Molecular FormulaC29H42N4O2S
Molecular Weight510.75 g/mol
Exact Mass510.30
IUPAC Name3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILES[H]/N=C(\c1ccccc1S)N1CCN(CC2CCCCC2CN(C)C(=O)C2C3CCC(C3)C2C=O)CC1
InChIInChI=1S/C29H42N4O2S/c1-31(29(35)27-21-11-10-20(16-21)25(27)19-34)17-22-6-2-3-7-23(22)18-32-12-14-33(15-13-32)28(30)24-8-4-5-9-26(24)36/h4-5,8-9,19-23,25,27,30,36H,2-3,6-7,10-18H2,1H3/b30-28+
InChIKeyDNNDKXRGYZWLNO-SJCQXOIGSA-N
XLogP4.04
TPSA67.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

CID 70045074
CID 70045074
CID 118148157
CID 118148157
CID 126724752
CID 126724752
CID 142992220
CID 142992220
CID 142992222
CID 142992222
CID 145624275
CID 145624275
CID 142992221
CID 142992221

Frequently Asked Questions

What is the IUPAC name of 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 137053436) is 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is [H]/N=C(\c1ccccc1S)N1CCN(CC2CCCCC2CN(C)C(=O)C2C3CCC(C3)C2C=O)CC1.
What is the InChIKey of 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DNNDKXRGYZWLNO-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H42N4O2S/c1-31(29(35)27-21-11-10-20(16-21)25(27)19-34)17-22-6-2-3-7-23(22)18-32-12-14-33(15-13-32)28(30)24-8-4-5-9-26(24)36/h4-5,8-9,19-23,25,27,30,36H,2-3,6-7,10-18H2,1H3/b30-28+.
What are the key properties of 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 510.75 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-N-methyl-N-[[2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 137053436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).