2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

C20H28N6OS — CID 9261962

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1
InChIInChI=1S/C20H28N6OS/c1-15(2)17-5-3-16(4-6-17)13-24-9-11-25(12-10-24)19(27)14-28-20-21-22-23-26(20)18-7-8-18/h3-6,15,18H,7-14H2,1-2H3
InChIKeyDBQUNKYLWWHSNA-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.57
Rot. Bonds7

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 9261962) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID9261962
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1
InChIInChI=1S/C20H28N6OS/c1-15(2)17-5-3-16(4-6-17)13-24-9-11-25(12-10-24)19(27)14-28-20-21-22-23-26(20)18-7-8-18/h3-6,15,18H,7-14H2,1-2H3
InChIKeyDBQUNKYLWWHSNA-UHFFFAOYSA-N
XLogP2.57
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 645779
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CID 654690
1-benzyl-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine
CID 851622
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 9439245
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9505208
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 9464275
N-Benzyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1076019
2-(1-benzyltetrazol-5-yl)sulfanyl-N-cyclohexylacetamide
CID 1508512
1-(diphenylmethyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine
CID 2947461
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-phenylbutyl)propanamide
CID 16307111
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791272
N-benzyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbutanamide
CID 17418381

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (CID 9261962) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is CC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DBQUNKYLWWHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-15(2)17-5-3-16(4-6-17)13-24-9-11-25(12-10-24)19(27)14-28-20-21-22-23-26(20)18-7-8-18/h3-6,15,18H,7-14H2,1-2H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 400.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9261962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).