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

C32H26FN5O2S2 — CID 10188801

IUPACN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc3sc(C(=O)N4CCSCC4)cc3c2)cc1
InChIInChI=1S/C32H26FN5O2S2/c33-26-3-1-2-24(14-26)31(39)38(20-28-18-35-21-37(28)19-23-6-4-22(17-34)5-7-23)27-8-9-29-25(15-27)16-30(42-29)32(40)36-10-12-41-13-11-36/h1-9,14-16,18,21H,10-13,19-20H2
InChIKeyCASDGCGBIKCEGO-UHFFFAOYSA-N
MW595.73 g/mol
LogP6.19
Rot. Bonds7

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

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide (PubChem CID 10188801) has the molecular formula C32H26FN5O2S2 and a molecular weight of 595.73 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide.

Molecular Properties

Compound NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide
PubChem CID10188801
Molecular FormulaC32H26FN5O2S2
Molecular Weight595.73 g/mol
Exact Mass595.15
IUPAC NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc3sc(C(=O)N4CCSCC4)cc3c2)cc1
InChIInChI=1S/C32H26FN5O2S2/c33-26-3-1-2-24(14-26)31(39)38(20-28-18-35-21-37(28)19-23-6-4-22(17-34)5-7-23)27-8-9-29-25(15-27)16-30(42-29)32(40)36-10-12-41-13-11-36/h1-9,14-16,18,21H,10-13,19-20H2
InChIKeyCASDGCGBIKCEGO-UHFFFAOYSA-N
XLogP6.19
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 56.19
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]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide (CID 10188801) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc3sc(C(=O)N4CCSCC4)cc3c2)cc1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide?
The InChIKey is CASDGCGBIKCEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O2S2/c33-26-3-1-2-24(14-26)31(39)38(20-28-18-35-21-37(28)19-23-6-4-22(17-34)5-7-23)27-8-9-29-25(15-27)16-30(42-29)32(40)36-10-12-41-13-11-36/h1-9,14-16,18,21H,10-13,19-20H2.
What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide?
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide has a molecular weight of 595.73 g/mol, XLogP of 6.19, 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]-3-fluoro-N-[2-(thiomorpholine-4-carbonyl)-1-benzothiophen-5-yl]benzamide is sourced from PubChem (CID 10188801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).