N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

C33H29N5O4S — CID 91374567

IUPACN-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCOc1ccccc1CCn1c(NC(=O)c2ccc(-c3cnc(C)o3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C33H29N5O4S/c1-21-34-20-29(42-21)30-14-15-31(43-30)32(40)37-33-36-25-18-24(35-19-27(39)22-8-4-3-5-9-22)12-13-26(25)38(33)17-16-23-10-6-7-11-28(23)41-2/h3-15,18,20,35H,16-17,19H2,1-2H3,(H,36,37,40)
InChIKeyCFOUIWXJJKBVNB-UHFFFAOYSA-N
MW591.69 g/mol
LogP6.86
Rot. Bonds11

About N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 91374567) has the molecular formula C33H29N5O4S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID91374567
Molecular FormulaC33H29N5O4S
Molecular Weight591.69 g/mol
Exact Mass591.19
IUPAC NameN-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCOc1ccccc1CCn1c(NC(=O)c2ccc(-c3cnc(C)o3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C33H29N5O4S/c1-21-34-20-29(42-21)30-14-15-31(43-30)32(40)37-33-36-25-18-24(35-19-27(39)22-8-4-3-5-9-22)12-13-26(25)38(33)17-16-23-10-6-7-11-28(23)41-2/h3-15,18,20,35H,16-17,19H2,1-2H3,(H,36,37,40)
InChIKeyCFOUIWXJJKBVNB-UHFFFAOYSA-N
XLogP6.86
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 91374567) is N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is COc1ccccc1CCn1c(NC(=O)c2ccc(-c3cnc(C)o3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.
What is the InChIKey of N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is CFOUIWXJJKBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4S/c1-21-34-20-29(42-21)30-14-15-31(43-30)32(40)37-33-36-25-18-24(35-19-27(39)22-8-4-3-5-9-22)12-13-26(25)38(33)17-16-23-10-6-7-11-28(23)41-2/h3-15,18,20,35H,16-17,19H2,1-2H3,(H,36,37,40).
What are the key properties of N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 591.69 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91374567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).