N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide

C25H29N5O2S — CID 135248086

IUPACN-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
SMILESCN(Cc1ccccc1C#N)C(=O)c1scc(C(=O)N2CCCC2)c1/N=C/N1CCCCC1
InChIInChI=1S/C25H29N5O2S/c1-28(16-20-10-4-3-9-19(20)15-26)25(32)23-22(27-18-29-11-5-2-6-12-29)21(17-33-23)24(31)30-13-7-8-14-30/h3-4,9-10,17-18H,2,5-8,11-14,16H2,1H3/b27-18+
InChIKeyYWXVOVBOHGFMGZ-OVVQPSECSA-N
MW463.61 g/mol
LogP4.27
Rot. Bonds6

About N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide

N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide (PubChem CID 135248086) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
PubChem CID135248086
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
SMILESCN(Cc1ccccc1C#N)C(=O)c1scc(C(=O)N2CCCC2)c1/N=C/N1CCCCC1
InChIInChI=1S/C25H29N5O2S/c1-28(16-20-10-4-3-9-19(20)15-26)25(32)23-22(27-18-29-11-5-2-6-12-29)21(17-33-23)24(31)30-13-7-8-14-30/h3-4,9-10,17-18H,2,5-8,11-14,16H2,1H3/b27-18+
InChIKeyYWXVOVBOHGFMGZ-OVVQPSECSA-N
XLogP4.27
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
The IUPAC name of N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide (CID 135248086) is N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide is CN(Cc1ccccc1C#N)C(=O)c1scc(C(=O)N2CCCC2)c1/N=C/N1CCCCC1.
What is the InChIKey of N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
The InChIKey is YWXVOVBOHGFMGZ-OVVQPSECSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-28(16-20-10-4-3-9-19(20)15-26)25(32)23-22(27-18-29-11-5-2-6-12-29)21(17-33-23)24(31)30-13-7-8-14-30/h3-4,9-10,17-18H,2,5-8,11-14,16H2,1H3/b27-18+.
What are the key properties of N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)methyl]-N-methyl-3-(piperidin-1-ylmethylideneamino)-4-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide is sourced from PubChem (CID 135248086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).