N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide

C27H29N5O3 — CID 45376884

IUPACN-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc3nc(Cc4ccncc4)[nH]c3c2)o1)C1CCCCC1
InChIInChI=1S/C27H29N5O3/c1-28-27(34)25(18-5-3-2-4-6-18)32-26(33)23-10-9-22(35-23)19-7-8-20-21(16-19)31-24(30-20)15-17-11-13-29-14-12-17/h7-14,16,18,25H,2-6,15H2,1H3,(H,28,34)(H,30,31)(H,32,33)/t25-/m0/s1
InChIKeyZFJDWEISBLDKBC-VWLOTQADSA-N
MW471.56 g/mol
LogP4.23
Rot. Bonds7

About N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide

N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide (PubChem CID 45376884) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide
PubChem CID45376884
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc3nc(Cc4ccncc4)[nH]c3c2)o1)C1CCCCC1
InChIInChI=1S/C27H29N5O3/c1-28-27(34)25(18-5-3-2-4-6-18)32-26(33)23-10-9-22(35-23)19-7-8-20-21(16-19)31-24(30-20)15-17-11-13-29-14-12-17/h7-14,16,18,25H,2-6,15H2,1H3,(H,28,34)(H,30,31)(H,32,33)/t25-/m0/s1
InChIKeyZFJDWEISBLDKBC-VWLOTQADSA-N
XLogP4.23
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide (CID 45376884) is N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc3nc(Cc4ccncc4)[nH]c3c2)o1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide?
The InChIKey is ZFJDWEISBLDKBC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-28-27(34)25(18-5-3-2-4-6-18)32-26(33)23-10-9-22(35-23)19-7-8-20-21(16-19)31-24(30-20)15-17-11-13-29-14-12-17/h7-14,16,18,25H,2-6,15H2,1H3,(H,28,34)(H,30,31)(H,32,33)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide?
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[2-(pyridin-4-ylmethyl)-3H-benzimidazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 45376884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).