1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C26H36N8OS — CID 21383474

IUPAC1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1cc(C)nc(N/C(=N\C(=S)Nc2ccccc2C)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1
InChIInChI=1S/C26H36N8OS/c1-18-9-5-6-10-21(18)30-25(36)32-24(31-23-28-19(2)17-20(3)29-23)33-15-11-26(12-16-33,22(27)35)34-13-7-4-8-14-34/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,27,35)(H2,28,29,30,31,32,36)
InChIKeyIUHZOVFUNDKUEO-UHFFFAOYSA-N
MW508.70 g/mol
LogP3.37
Rot. Bonds4

About 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 21383474) has the molecular formula C26H36N8OS and a molecular weight of 508.70 g/mol. Its IUPAC name is 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID21383474
Molecular FormulaC26H36N8OS
Molecular Weight508.70 g/mol
Exact Mass508.27
IUPAC Name1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1cc(C)nc(N/C(=N\C(=S)Nc2ccccc2C)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1
InChIInChI=1S/C26H36N8OS/c1-18-9-5-6-10-21(18)30-25(36)32-24(31-23-28-19(2)17-20(3)29-23)33-15-11-26(12-16-33,22(27)35)34-13-7-4-8-14-34/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,27,35)(H2,28,29,30,31,32,36)
InChIKeyIUHZOVFUNDKUEO-UHFFFAOYSA-N
XLogP3.37
TPSA111.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 17091059
1-(2-methylbenzoyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 715754
(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090896
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea
CID 17078593
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610016
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090352
1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610017
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057936
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17078580
(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090899

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 21383474) is 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccccc2C)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1.
What is the InChIKey of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is IUHZOVFUNDKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8OS/c1-18-9-5-6-10-21(18)30-25(36)32-24(31-23-28-19(2)17-20(3)29-23)33-15-11-26(12-16-33,22(27)35)34-13-7-4-8-14-34/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,27,35)(H2,28,29,30,31,32,36).
What are the key properties of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 508.70 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 21383474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).