2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile

C19H23N7O4S2 — CID 41103103

IUPAC2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C19H23N7O4S2/c20-12-15-4-1-2-6-17(15)32(28,29)25-9-7-24(8-10-25)18(27)14-31-19-21-22-23-26(19)13-16-5-3-11-30-16/h1-2,4,6,16H,3,5,7-11,13-14H2/t16-/m0/s1
InChIKeyHYGMYXCAXDHOHB-INIZCTEOSA-N
MW477.57 g/mol
LogP0.35
Rot. Bonds7

About 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 41103103) has the molecular formula C19H23N7O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID41103103
Molecular FormulaC19H23N7O4S2
Molecular Weight477.57 g/mol
Exact Mass477.13
IUPAC Name2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C19H23N7O4S2/c20-12-15-4-1-2-6-17(15)32(28,29)25-9-7-24(8-10-25)18(27)14-31-19-21-22-23-26(19)13-16-5-3-11-30-16/h1-2,4,6,16H,3,5,7-11,13-14H2/t16-/m0/s1
InChIKeyHYGMYXCAXDHOHB-INIZCTEOSA-N
XLogP0.35
TPSA134.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile 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

1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 9380044
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24653172
1-[2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]imidazolidin-2-one
CID 9292064
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 129420065
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
ethyl 1-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55429800
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 41103103) is 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@@H]2CCCO2)CC1.
What is the InChIKey of 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is HYGMYXCAXDHOHB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N7O4S2/c20-12-15-4-1-2-6-17(15)32(28,29)25-9-7-24(8-10-25)18(27)14-31-19-21-22-23-26(19)13-16-5-3-11-30-16/h1-2,4,6,16H,3,5,7-11,13-14H2/t16-/m0/s1.
What are the key properties of 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 477.57 g/mol, XLogP of 0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 41103103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).