N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide

C33H26F3N5O2S2 — CID 10168383

IUPACN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2C(F)(F)F)c2ccc3sc(C(=O)N4CCSCC4)cc3c2)cc1
InChIInChI=1S/C33H26F3N5O2S2/c34-33(35,36)28-4-2-1-3-27(28)31(42)41(20-26-18-38-21-40(26)19-23-7-5-22(17-37)6-8-23)25-9-10-29-24(15-25)16-30(45-29)32(43)39-11-13-44-14-12-39/h1-10,15-16,18,21H,11-14,19-20H2
InChIKeyWHHGJSHWFFPDPX-UHFFFAOYSA-N
MW645.73 g/mol
LogP7.07
Rot. Bonds7

About N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide (PubChem CID 10168383) has the molecular formula C33H26F3N5O2S2 and a molecular weight of 645.73 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide
PubChem CID10168383
Molecular FormulaC33H26F3N5O2S2
Molecular Weight645.73 g/mol
Exact Mass645.15
IUPAC NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2C(F)(F)F)c2ccc3sc(C(=O)N4CCSCC4)cc3c2)cc1
InChIInChI=1S/C33H26F3N5O2S2/c34-33(35,36)28-4-2-1-3-27(28)31(42)41(20-26-18-38-21-40(26)19-23-7-5-22(17-37)6-8-23)25-9-10-29-24(15-25)16-30(45-29)32(43)39-11-13-44-14-12-39/h1-10,15-16,18,21H,11-14,19-20H2
InChIKeyWHHGJSHWFFPDPX-UHFFFAOYSA-N
XLogP7.07
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 57.07
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-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide (CID 10168383) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2C(F)(F)F)c2ccc3sc(C(=O)N4CCSCC4)cc3c2)cc1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is WHHGJSHWFFPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O2S2/c34-33(35,36)28-4-2-1-3-27(28)31(42)41(20-26-18-38-21-40(26)19-23-7-5-22(17-37)6-8-23)25-9-10-29-24(15-25)16-30(45-29)32(43)39-11-13-44-14-12-39/h1-10,15-16,18,21H,11-14,19-20H2.
What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide?
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 645.73 g/mol, XLogP of 7.07, 7 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-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 10168383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).