[4-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

C26H22F2N4O2S — CID 58204012

IUPAC[4-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H22F2N4O2S/c27-18-2-4-19(21(28)12-18)15-5-8-32(9-6-15)26(33)25-31-24-20-3-1-16(17-13-29-30-14-17)11-22(20)34-10-7-23(24)35-25/h1-4,11-15H,5-10H2,(H,29,30)
InChIKeyKVNFMOKSCQMTFR-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.43
Rot. Bonds3

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

[4-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (PubChem CID 58204012) has the molecular formula C26H22F2N4O2S and a molecular weight of 492.55 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)piperidin-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-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
PubChem CID58204012
Molecular FormulaC26H22F2N4O2S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name[4-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H22F2N4O2S/c27-18-2-4-19(21(28)12-18)15-5-8-32(9-6-15)26(33)25-31-24-20-3-1-16(17-13-29-30-14-17)11-22(20)34-10-7-23(24)35-25/h1-4,11-15H,5-10H2,(H,29,30)
InChIKeyKVNFMOKSCQMTFR-UHFFFAOYSA-N
XLogP5.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)piperidin-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-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (CID 58204012) is [4-(2,4-difluorophenyl)piperidin-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-(2,4-difluorophenyl)piperidin-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-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCC(c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The InChIKey is KVNFMOKSCQMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O2S/c27-18-2-4-19(21(28)12-18)15-5-8-32(9-6-15)26(33)25-31-24-20-3-1-16(17-13-29-30-14-17)11-22(20)34-10-7-23(24)35-25/h1-4,11-15H,5-10H2,(H,29,30).
What are the key properties of [4-(2,4-difluorophenyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
[4-(2,4-difluorophenyl)piperidin-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 492.55 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)piperidin-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 58204012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).