[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone

C19H18N4O2S — CID 58204032

IUPAC[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC1
InChIInChI=1S/C19H18N4O2S/c24-19(23-6-1-2-7-23)18-22-17-14-4-3-12(13-10-20-21-11-13)9-15(14)25-8-5-16(17)26-18/h3-4,9-11H,1-2,5-8H2,(H,20,21)
InChIKeyLNOLBZSHVQINNY-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.37
Rot. Bonds2

About [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone

[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 58204032) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID58204032
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC1
InChIInChI=1S/C19H18N4O2S/c24-19(23-6-1-2-7-23)18-22-17-14-4-3-12(13-10-20-21-11-13)9-15(14)25-8-5-16(17)26-18/h3-4,9-11H,1-2,5-8H2,(H,20,21)
InChIKeyLNOLBZSHVQINNY-UHFFFAOYSA-N
XLogP3.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(hydroxymethyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 163752286
[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203766
2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one
CID 58204271
(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203924
(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203913
[4-(2-hydroxyethyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203954
[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 58204218
[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
N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 58203731
N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
CID 67061693
2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 66886176
[2-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 121494580

Frequently Asked Questions

What is the IUPAC name of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone (CID 58204032) is [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC1.
What is the InChIKey of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LNOLBZSHVQINNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-19(23-6-1-2-7-23)18-22-17-14-4-3-12(13-10-20-21-11-13)9-15(14)25-8-5-16(17)26-18/h3-4,9-11H,1-2,5-8H2,(H,20,21).
What are the key properties of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone?
[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 366.45 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58204032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).