3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H32N6O3S — CID 3264530

IUPAC3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(Cc2nsc(N(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)Cc3ccco3)n2)cc1
InChIInChI=1S/C30H32N6O3S/c1-21-8-10-22(11-9-21)19-27-32-30(40-33-27)35(20-24-5-4-18-39-24)17-14-28(37)34-15-12-23(13-16-34)36-26-7-3-2-6-25(26)31-29(36)38/h2-11,18,23H,12-17,19-20H2,1H3,(H,31,38)
InChIKeyUWZRSGITEWYANE-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.93
Rot. Bonds9

About 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3264530) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID3264530
Molecular FormulaC30H32N6O3S
Molecular Weight556.69 g/mol
Exact Mass556.23
IUPAC Name3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(Cc2nsc(N(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)Cc3ccco3)n2)cc1
InChIInChI=1S/C30H32N6O3S/c1-21-8-10-22(11-9-21)19-27-32-30(40-33-27)35(20-24-5-4-18-39-24)17-14-28(37)34-15-12-23(13-16-34)36-26-7-3-2-6-25(26)31-29(36)38/h2-11,18,23H,12-17,19-20H2,1H3,(H,31,38)
InChIKeyUWZRSGITEWYANE-UHFFFAOYSA-N
XLogP4.93
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3408945
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 4280422
N-(furan-2-ylmethyl)-N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]furan-3-carboxamide
CID 1030422
N-(4-fluorophenyl)-3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4012714
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
CID 3599715
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
3-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52548824
N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide
CID 7271118
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778335
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778333

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3264530) is 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(Cc2nsc(N(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)Cc3ccco3)n2)cc1.
What is the InChIKey of 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UWZRSGITEWYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-21-8-10-22(11-9-21)19-27-32-30(40-33-27)35(20-24-5-4-18-39-24)17-14-28(37)34-15-12-23(13-16-34)36-26-7-3-2-6-25(26)31-29(36)38/h2-11,18,23H,12-17,19-20H2,1H3,(H,31,38).
What are the key properties of 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 556.69 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3264530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).