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

C28H27N5O4S — CID 91201943

IUPACN-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(NCC(=O)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIInChI=1S/C28H27N5O4S/c1-17-29-15-23(37-17)24-11-12-25(38-24)26(35)32-27-31-20-13-19(9-10-21(20)33(27)16-28(2,3)36)30-14-22(34)18-7-5-4-6-8-18/h4-13,15,30,36H,14,16H2,1-3H3,(H,31,32,35)
InChIKeyDBHHZLNMDGUPFU-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.38
Rot. Bonds9

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

N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 91201943) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID91201943
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC NameN-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(NCC(=O)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIInChI=1S/C28H27N5O4S/c1-17-29-15-23(37-17)24-11-12-25(38-24)26(35)32-27-31-20-13-19(9-10-21(20)33(27)16-28(2,3)36)30-14-22(34)18-7-5-4-6-8-18/h4-13,15,30,36H,14,16H2,1-3H3,(H,31,32,35)
InChIKeyDBHHZLNMDGUPFU-UHFFFAOYSA-N
XLogP5.38
TPSA122.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-methyl-1,3-oxazol-5-yl)-N-[1-(2-oxoethyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
CID 91156914
N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 91174971
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide
CID 91131728
2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
CID 91534865
N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 91084715
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
CID 90731498
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 91280683
N-[1-[(2S)-2-methoxy-2-phenylethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 90819537
N-[1-(3-hydroxy-3-methylbutyl)-5-[methyl-(2-morpholin-4-ylacetyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 143094225
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
CID 91611996
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 91512119
N-[1-(2-hydroxy-2-methylpropyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 44573502

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 91201943) is N-[1-(2-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(NCC(=O)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is DBHHZLNMDGUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-17-29-15-23(37-17)24-11-12-25(38-24)26(35)32-27-31-20-13-19(9-10-21(20)33(27)16-28(2,3)36)30-14-22(34)18-7-5-4-6-8-18/h4-13,15,30,36H,14,16H2,1-3H3,(H,31,32,35).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91201943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).