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

C22H25N5O2S — CID 58203766

IUPAC[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C22H25N5O2S/c1-26(2)16-5-8-27(9-6-16)22(28)21-25-20-17-4-3-14(15-12-23-24-13-15)11-18(17)29-10-7-19(20)30-21/h3-4,11-13,16H,5-10H2,1-2H3,(H,23,24)
InChIKeyFLMBPWQFKWZXSI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.30
Rot. Bonds3

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

[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (PubChem CID 58203766) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-(dimethylamino)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-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
PubChem CID58203766
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C22H25N5O2S/c1-26(2)16-5-8-27(9-6-16)22(28)21-25-20-17-4-3-14(15-12-23-24-13-15)11-18(17)29-10-7-19(20)30-21/h3-4,11-13,16H,5-10H2,1-2H3,(H,23,24)
InChIKeyFLMBPWQFKWZXSI-UHFFFAOYSA-N
XLogP3.30
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)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-(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) is [4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is CN(C)C1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1.
What is the InChIKey of [4-(dimethylamino)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 FLMBPWQFKWZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-26(2)16-5-8-27(9-6-16)22(28)21-25-20-17-4-3-14(15-12-23-24-13-15)11-18(17)29-10-7-19(20)30-21/h3-4,11-13,16H,5-10H2,1-2H3,(H,23,24).
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
[4-(dimethylamino)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 423.54 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)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 58203766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).