[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

C25H24N6O2S — CID 58203782

IUPAC[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3nc4c(s3)CCOc3cc(-c5cn[nH]c5)ccc3-4)CC2)n1
InChIInChI=1S/C25H24N6O2S/c1-16-3-2-4-22(28-16)30-8-10-31(11-9-30)25(32)24-29-23-19-6-5-17(18-14-26-27-15-18)13-20(19)33-12-7-21(23)34-24/h2-6,13-15H,7-12H2,1H3,(H,26,27)
InChIKeyMRNHOGMTCUTJLW-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.80
Rot. Bonds3

About [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (PubChem CID 58203782) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.

Molecular Properties

Compound Name[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
PubChem CID58203782
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3nc4c(s3)CCOc3cc(-c5cn[nH]c5)ccc3-4)CC2)n1
InChIInChI=1S/C25H24N6O2S/c1-16-3-2-4-22(28-16)30-8-10-31(11-9-30)25(32)24-29-23-19-6-5-17(18-14-26-27-15-18)13-20(19)33-12-7-21(23)34-24/h2-6,13-15H,7-12H2,1H3,(H,26,27)
InChIKeyMRNHOGMTCUTJLW-UHFFFAOYSA-N
XLogP3.80
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The IUPAC name of [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (CID 58203782) is [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.
What is the SMILES notation for [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The canonical SMILES for [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is Cc1cccc(N2CCN(C(=O)c3nc4c(s3)CCOc3cc(-c5cn[nH]c5)ccc3-4)CC2)n1.
What is the InChIKey of [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The InChIKey is MRNHOGMTCUTJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-16-3-2-4-22(28-16)30-8-10-31(11-9-30)25(32)24-29-23-19-6-5-17(18-14-26-27-15-18)13-20(19)33-12-7-21(23)34-24/h2-6,13-15H,7-12H2,1H3,(H,26,27).
What are the key properties of [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone has a molecular weight of 472.57 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-2-pyridinyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is sourced from PubChem (CID 58203782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).