2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one

C24H30N6OS — CID 46618453

IUPAC2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCCCCc1ccc(-n2nnnc2SC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N6OS/c1-3-4-8-20-11-13-22(14-12-20)30-24(25-26-27-30)32-19(2)23(31)29-17-15-28(16-18-29)21-9-6-5-7-10-21/h5-7,9-14,19H,3-4,8,15-18H2,1-2H3
InChIKeyFBXCLNKWZSEDPF-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.83
Rot. Bonds8

About 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 46618453) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID46618453
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCCCCc1ccc(-n2nnnc2SC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N6OS/c1-3-4-8-20-11-13-22(14-12-20)30-24(25-26-27-30)32-19(2)23(31)29-17-15-28(16-18-29)21-9-6-5-7-10-21/h5-7,9-14,19H,3-4,8,15-18H2,1-2H3
InChIKeyFBXCLNKWZSEDPF-UHFFFAOYSA-N
XLogP3.83
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529
(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 7455452
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7863769
(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide
CID 9267593
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 46618453) is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one is CCCCc1ccc(-n2nnnc2SC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is FBXCLNKWZSEDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-3-4-8-20-11-13-22(14-12-20)30-24(25-26-27-30)32-19(2)23(31)29-17-15-28(16-18-29)21-9-6-5-7-10-21/h5-7,9-14,19H,3-4,8,15-18H2,1-2H3.
What are the key properties of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 450.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 46618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).