2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide

C27H30N4OS — CID 143870903

IUPAC2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1NCc1ccc(SC)cc1
InChIInChI=1S/C27H30N4OS/c1-33-23-15-9-20(10-16-23)19-29-25-8-4-3-7-24(25)26(28)27(32)30-21-11-13-22(14-12-21)31-17-5-2-6-18-31/h3-4,7-16,28-29H,2,5-6,17-19H2,1H3,(H,30,32)/b28-26-
InChIKeyCTVCJCLTFVGOBR-SGEDCAFJSA-N
MW458.63 g/mol
LogP6.02
Rot. Bonds8

About 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 143870903) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID143870903
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1NCc1ccc(SC)cc1
InChIInChI=1S/C27H30N4OS/c1-33-23-15-9-20(10-16-23)19-29-25-8-4-3-7-24(25)26(28)27(32)30-21-11-13-22(14-12-21)31-17-5-2-6-18-31/h3-4,7-16,28-29H,2,5-6,17-19H2,1H3,(H,30,32)/b28-26-
InChIKeyCTVCJCLTFVGOBR-SGEDCAFJSA-N
XLogP6.02
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide
CID 143870865
N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide
CID 163486986
2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289649
2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
2-methoxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43757794
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
[2-[(4-pyrrolidin-1-ylphenyl)methylamino]phenyl]methanol
CID 43790512
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridazine-3-carboxamide
CID 109117802
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602848
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450

Frequently Asked Questions

What is the IUPAC name of 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 143870903) is 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide is [H]/N=C(\C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1NCc1ccc(SC)cc1.
What is the InChIKey of 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is CTVCJCLTFVGOBR-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-33-23-15-9-20(10-16-23)19-29-25-8-4-3-7-24(25)26(28)27(32)30-21-11-13-22(14-12-21)31-17-5-2-6-18-31/h3-4,7-16,28-29H,2,5-6,17-19H2,1H3,(H,30,32)/b28-26-.
What are the key properties of 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 458.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 143870903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).