N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

C25H31N3O4S — CID 139029956

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
SMILESCCC(C)C(NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H31N3O4S/c1-4-15(2)21(24-26-17-7-5-6-8-18(17)27-24)28-20(30)14-25(9-11-33-12-10-25)23-22(31)19(29)13-16(3)32-23/h5-8,13,15,21,31H,4,9-12,14H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyLKDTVEVBQRNHIV-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.59
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (PubChem CID 139029956) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
PubChem CID139029956
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
SMILESCCC(C)C(NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H31N3O4S/c1-4-15(2)21(24-26-17-7-5-6-8-18(17)27-24)28-20(30)14-25(9-11-33-12-10-25)23-22(31)19(29)13-16(3)32-23/h5-8,13,15,21,31H,4,9-12,14H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyLKDTVEVBQRNHIV-UHFFFAOYSA-N
XLogP4.59
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029799
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029632
tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
CID 171038347
N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
CID 124873381
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 139029860
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345
ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
CID 51087826
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55814528
2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51960117

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (CID 139029956) is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is CCC(C)C(NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
The InChIKey is LKDTVEVBQRNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-15(2)21(24-26-17-7-5-6-8-18(17)27-24)28-20(30)14-25(9-11-33-12-10-25)23-22(31)19(29)13-16(3)32-23/h5-8,13,15,21,31H,4,9-12,14H2,1-3H3,(H,26,27)(H,28,30).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is sourced from PubChem (CID 139029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).