1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone

C12H18N6O2S — CID 24522831

IUPAC1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1
InChIInChI=1S/C12H18N6O2S/c1-9(19)16-4-6-17(7-5-16)11(20)8-21-12-13-14-15-18(12)10-2-3-10/h10H,2-8H2,1H3
InChIKeyREJQWOHPXJUJTA-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.21
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone

1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone (PubChem CID 24522831) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
PubChem CID24522831
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1
InChIInChI=1S/C12H18N6O2S/c1-9(19)16-4-6-17(7-5-16)11(20)8-21-12-13-14-15-18(12)10-2-3-10/h10H,2-8H2,1H3
InChIKeyREJQWOHPXJUJTA-UHFFFAOYSA-N
XLogP-0.21
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone (CID 24522831) is 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone is CC(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
The InChIKey is REJQWOHPXJUJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-9(19)16-4-6-17(7-5-16)11(20)8-21-12-13-14-15-18(12)10-2-3-10/h10H,2-8H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone has a molecular weight of 310.38 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 24522831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).