3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H29N7O2S — CID 51360340

IUPAC3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(CCSC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N7O2S/c1-33-19-9-7-18(8-10-19)31-23(26-27-28-31)22(13-16-34-2)29-14-11-17(12-15-29)30-21-6-4-3-5-20(21)25-24(30)32/h3-10,17,22H,11-16H2,1-2H3,(H,25,32)
InChIKeyHWQLEUMOFDDTBW-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.45
Rot. Bonds8

About 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360340) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360340
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(CCSC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N7O2S/c1-33-19-9-7-18(8-10-19)31-23(26-27-28-31)22(13-16-34-2)29-14-11-17(12-15-29)30-21-6-4-3-5-20(21)25-24(30)32/h3-10,17,22H,11-16H2,1-2H3,(H,25,32)
InChIKeyHWQLEUMOFDDTBW-UHFFFAOYSA-N
XLogP3.45
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360340) is 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(CCSC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HWQLEUMOFDDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-33-19-9-7-18(8-10-19)31-23(26-27-28-31)22(13-16-34-2)29-14-11-17(12-15-29)30-21-6-4-3-5-20(21)25-24(30)32/h3-10,17,22H,11-16H2,1-2H3,(H,25,32).
What are the key properties of 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 479.61 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).