3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole

C20H23N7O2S — CID 167441394

IUPAC3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole
SMILESCOCOc1cc(-c2ncsn2)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIInChI=1S/C20H23N7O2S/c1-28-12-29-18-8-14(19-23-11-30-26-19)4-5-15(18)16-9-22-20(25-24-16)27-7-6-21-17(10-27)13-2-3-13/h4-5,8-9,11,13,17,21H,2-3,6-7,10,12H2,1H3/t17-/m1/s1
InChIKeyPTQMCAISQSYRNM-QGZVFWFLSA-N
MW425.52 g/mol
LogP2.23
Rot. Bonds7

About 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole

3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole (PubChem CID 167441394) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole
PubChem CID167441394
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole
SMILESCOCOc1cc(-c2ncsn2)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIInChI=1S/C20H23N7O2S/c1-28-12-29-18-8-14(19-23-11-30-26-19)4-5-15(18)16-9-22-20(25-24-16)27-7-6-21-17(10-27)13-2-3-13/h4-5,8-9,11,13,17,21H,2-3,6-7,10,12H2,1H3/t17-/m1/s1
InChIKeyPTQMCAISQSYRNM-QGZVFWFLSA-N
XLogP2.23
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole (CID 167441394) is 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole is COCOc1cc(-c2ncsn2)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1.
What is the InChIKey of 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole?
The InChIKey is PTQMCAISQSYRNM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-28-12-29-18-8-14(19-23-11-30-26-19)4-5-15(18)16-9-22-20(25-24-16)27-7-6-21-17(10-27)13-2-3-13/h4-5,8-9,11,13,17,21H,2-3,6-7,10,12H2,1H3/t17-/m1/s1.
What are the key properties of 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole?
3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole has a molecular weight of 425.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-3-(methoxymethoxy)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 167441394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).