[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

C21H23N5O3S — CID 58203954

IUPAC[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
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCN(CCO)CC1
InChIInChI=1S/C21H23N5O3S/c27-9-8-25-4-6-26(7-5-25)21(28)20-24-19-16-2-1-14(15-12-22-23-13-15)11-17(16)29-10-3-18(19)30-20/h1-2,11-13,27H,3-10H2,(H,22,23)
InChIKeyBSDINMAQHWJJQP-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.89
Rot. Bonds4

About [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

[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 (PubChem CID 58203954) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58203954
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name[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
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCN(CCO)CC1
InChIInChI=1S/C21H23N5O3S/c27-9-8-25-4-6-26(7-5-25)21(28)20-24-19-16-2-1-14(15-12-22-23-13-15)11-17(16)29-10-3-18(19)30-20/h1-2,11-13,27H,3-10H2,(H,22,23)
InChIKeyBSDINMAQHWJJQP-UHFFFAOYSA-N
XLogP1.89
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCN(CCO)CC1.
What is the InChIKey of [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?
The InChIKey is BSDINMAQHWJJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-9-8-25-4-6-26(7-5-25)21(28)20-24-19-16-2-1-14(15-12-22-23-13-15)11-17(16)29-10-3-18(19)30-20/h1-2,11-13,27H,3-10H2,(H,22,23).
What are the key properties of [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?
[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 has a molecular weight of 425.51 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58203954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).