N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide

C34H35ClN6O2S — CID 67551565

IUPACN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)CC2CCCC2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C34H35ClN6O2S/c35-32-14-13-31(44-32)34(43)39-17-15-38(16-18-39)28-9-11-29(12-10-28)41(33(42)19-25-3-1-2-4-25)23-30-21-37-24-40(30)22-27-7-5-26(20-36)6-8-27/h5-14,21,24-25H,1-4,15-19,22-23H2
InChIKeyAIPXUWFARVUOMX-UHFFFAOYSA-N
MW627.21 g/mol
LogP6.59
Rot. Bonds9

About N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide (PubChem CID 67551565) has the molecular formula C34H35ClN6O2S and a molecular weight of 627.21 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide
PubChem CID67551565
Molecular FormulaC34H35ClN6O2S
Molecular Weight627.21 g/mol
Exact Mass626.22
IUPAC NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)CC2CCCC2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1
InChIInChI=1S/C34H35ClN6O2S/c35-32-14-13-31(44-32)34(43)39-17-15-38(16-18-39)28-9-11-29(12-10-28)41(33(42)19-25-3-1-2-4-25)23-30-21-37-24-40(30)22-27-7-5-26(20-36)6-8-27/h5-14,21,24-25H,1-4,15-19,22-23H2
InChIKeyAIPXUWFARVUOMX-UHFFFAOYSA-N
XLogP6.59
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide?
The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide (CID 67551565) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide is N#Cc1ccc(Cn2cncc2CN(C(=O)CC2CCCC2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide?
The InChIKey is AIPXUWFARVUOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O2S/c35-32-14-13-31(44-32)34(43)39-17-15-38(16-18-39)28-9-11-29(12-10-28)41(33(42)19-25-3-1-2-4-25)23-30-21-37-24-40(30)22-27-7-5-26(20-36)6-8-27/h5-14,21,24-25H,1-4,15-19,22-23H2.
What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide?
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide has a molecular weight of 627.21 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-cyclopentylacetamide is sourced from PubChem (CID 67551565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).