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

C21H31N7OS — CID 51360396

IUPAC3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSCCC(c1nnnn1C(C)(C)C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H31N7OS/c1-21(2,3)28-19(23-24-25-28)18(11-14-30-4)26-12-9-15(10-13-26)27-17-8-6-5-7-16(17)22-20(27)29/h5-8,15,18H,9-14H2,1-4H3,(H,22,29)
InChIKeyPNWCKQBWACVCQN-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.20
Rot. Bonds6

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

3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360396) has the molecular formula C21H31N7OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360396
Molecular FormulaC21H31N7OS
Molecular Weight429.59 g/mol
Exact Mass429.23
IUPAC Name3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSCCC(c1nnnn1C(C)(C)C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H31N7OS/c1-21(2,3)28-19(23-24-25-28)18(11-14-30-4)26-12-9-15(10-13-26)27-17-8-6-5-7-16(17)22-20(27)29/h5-8,15,18H,9-14H2,1-4H3,(H,22,29)
InChIKeyPNWCKQBWACVCQN-UHFFFAOYSA-N
XLogP3.20
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360352
3-[1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 154929711
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
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-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 163569753
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360362
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360331
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360396) is 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CSCCC(c1nnnn1C(C)(C)C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PNWCKQBWACVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7OS/c1-21(2,3)28-19(23-24-25-28)18(11-14-30-4)26-12-9-15(10-13-26)27-17-8-6-5-7-16(17)22-20(27)29/h5-8,15,18H,9-14H2,1-4H3,(H,22,29).
What are the key properties of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 429.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).