(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one

C20H29N6OS+ — CID 9461174

IUPAC(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1C1CCCC1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H28N6OS/c1-16(28-20-21-22-23-26(20)18-9-5-6-10-18)19(27)25-13-11-24(12-14-25)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+1/t16-/m0/s1
InChIKeyBRPZZCQZCABEAI-INIZCTEOSA-O
MW401.56 g/mol
LogP1.20
Rot. Bonds6

About (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 9461174) has the molecular formula C20H29N6OS+ and a molecular weight of 401.56 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID9461174
Molecular FormulaC20H29N6OS+
Molecular Weight401.56 g/mol
Exact Mass401.21
IUPAC Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1C1CCCC1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H28N6OS/c1-16(28-20-21-22-23-26(20)18-9-5-6-10-18)19(27)25-13-11-24(12-14-25)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+1/t16-/m0/s1
InChIKeyBRPZZCQZCABEAI-INIZCTEOSA-O
XLogP1.20
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one 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

(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 27047728
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
(2S)-N-(benzylcarbamoyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27097053
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 9208040
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324283
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9440399
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
CID 129370493
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one (CID 9461174) is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one is C[C@H](Sc1nnnn1C1CCCC1)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is BRPZZCQZCABEAI-INIZCTEOSA-O. The full InChI is InChI=1S/C20H28N6OS/c1-16(28-20-21-22-23-26(20)18-9-5-6-10-18)19(27)25-13-11-24(12-14-25)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 401.56 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 9461174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).