2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

C28H34N6S — CID 16655425

IUPAC2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILESN/C(=N\C1CCCC1)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C4CCCC4)cc3)s2)cc1
InChIInChI=1S/C28H34N6S/c29-27(31-21-5-1-2-6-21)33-23-13-9-19(10-14-23)25-17-18-26(35-25)20-11-15-24(16-12-20)34-28(30)32-22-7-3-4-8-22/h9-18,21-22H,1-8H2,(H3,29,31,33)(H3,30,32,34)
InChIKeyYIZBVAQUYQEAQO-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.42
Rot. Bonds6

About 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (PubChem CID 16655425) has the molecular formula C28H34N6S and a molecular weight of 486.69 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
PubChem CID16655425
Molecular FormulaC28H34N6S
Molecular Weight486.69 g/mol
Exact Mass486.26
IUPAC Name2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILESN/C(=N\C1CCCC1)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C4CCCC4)cc3)s2)cc1
InChIInChI=1S/C28H34N6S/c29-27(31-21-5-1-2-6-21)33-23-13-9-19(10-14-23)25-17-18-26(35-25)20-11-15-24(16-12-20)34-28(30)32-22-7-3-4-8-22/h9-18,21-22H,1-8H2,(H3,29,31,33)(H3,30,32,34)
InChIKeyYIZBVAQUYQEAQO-UHFFFAOYSA-N
XLogP6.42
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The IUPAC name of 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (CID 16655425) is 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The canonical SMILES for 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is N/C(=N\C1CCCC1)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C4CCCC4)cc3)s2)cc1.
What is the InChIKey of 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The InChIKey is YIZBVAQUYQEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6S/c29-27(31-21-5-1-2-6-21)33-23-13-9-19(10-14-23)25-17-18-26(35-25)20-11-15-24(16-12-20)34-28(30)32-22-7-3-4-8-22/h9-18,21-22H,1-8H2,(H3,29,31,33)(H3,30,32,34).
What are the key properties of 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine has a molecular weight of 486.69 g/mol, XLogP of 6.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[4-[5-[4-[(N'-cyclopentylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is sourced from PubChem (CID 16655425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).