N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide

C34H29N5O3S — CID 91484004

IUPACN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)cc1
InChIInChI=1S/C34H29N5O3S/c35-20-25-6-8-26(9-7-25)22-38-24-36-21-30(38)23-39(33(40)28-4-2-1-3-5-28)29-12-10-27(11-13-29)31-14-15-32(42-31)34(41)37-16-18-43-19-17-37/h1-15,21,24H,16-19,22-23H2
InChIKeyYSDOCAZSSMEVNI-UHFFFAOYSA-N
MW587.71 g/mol
LogP6.10
Rot. Bonds8

About N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide (PubChem CID 91484004) has the molecular formula C34H29N5O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide
PubChem CID91484004
Molecular FormulaC34H29N5O3S
Molecular Weight587.71 g/mol
Exact Mass587.20
IUPAC NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)cc1
InChIInChI=1S/C34H29N5O3S/c35-20-25-6-8-26(9-7-25)22-38-24-36-21-30(38)23-39(33(40)28-4-2-1-3-5-28)29-12-10-27(11-13-29)31-14-15-32(42-31)34(41)37-16-18-43-19-17-37/h1-15,21,24H,16-19,22-23H2
InChIKeyYSDOCAZSSMEVNI-UHFFFAOYSA-N
XLogP6.10
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide (CID 91484004) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)cc1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide?
The InChIKey is YSDOCAZSSMEVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3S/c35-20-25-6-8-26(9-7-25)22-38-24-36-21-30(38)23-39(33(40)28-4-2-1-3-5-28)29-12-10-27(11-13-29)31-14-15-32(42-31)34(41)37-16-18-43-19-17-37/h1-15,21,24H,16-19,22-23H2.
What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide?
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide has a molecular weight of 587.71 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzamide is sourced from PubChem (CID 91484004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).