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

C24H29N7OS — CID 51360352

IUPAC3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSCCC(c1nnnn1Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H29N7OS/c1-33-16-13-22(23-26-27-28-30(23)17-18-7-3-2-4-8-18)29-14-11-19(12-15-29)31-21-10-6-5-9-20(21)25-24(31)32/h2-10,19,22H,11-17H2,1H3,(H,25,32)
InChIKeyKDYCPGMUHGUAKJ-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.50
Rot. Bonds8

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

3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360352) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360352
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSCCC(c1nnnn1Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H29N7OS/c1-33-16-13-22(23-26-27-28-30(23)17-18-7-3-2-4-8-18)29-14-11-19(12-15-29)31-21-10-6-5-9-20(21)25-24(31)32/h2-10,19,22H,11-17H2,1H3,(H,25,32)
InChIKeyKDYCPGMUHGUAKJ-UHFFFAOYSA-N
XLogP3.50
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360396
3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360323
3-[1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360364
1-[1-(1-benzyltetrazol-5-yl)butyl]piperidine-4-carboxamide
CID 653622
3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 163569753
3-[1-(1-benzyl-6-oxopyridazine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 17393806
1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 70052916
1-benzyl-4-[1-(1-benzyltetrazol-5-yl)butyl]piperazine
CID 3209635
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-[cyclopropyl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360313
3-[1-(2-phenylsulfanylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968600
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360352) is 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CSCCC(c1nnnn1Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KDYCPGMUHGUAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-33-16-13-22(23-26-27-28-30(23)17-18-7-3-2-4-8-18)29-14-11-19(12-15-29)31-21-10-6-5-9-20(21)25-24(31)32/h2-10,19,22H,11-17H2,1H3,(H,25,32).
What are the key properties of 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 463.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).