N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C18H18N4O3S — CID 58203731

IUPACN-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN(CCO)C(=O)c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C18H18N4O3S/c1-22(5-6-23)18(24)17-21-16-13-3-2-11(12-9-19-20-10-12)8-14(13)25-7-4-15(16)26-17/h2-3,8-10,23H,4-7H2,1H3,(H,19,20)
InChIKeyOJBGVDQJSOGFFF-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.20
Rot. Bonds4

About N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 58203731) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID58203731
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN(CCO)C(=O)c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C18H18N4O3S/c1-22(5-6-23)18(24)17-21-16-13-3-2-11(12-9-19-20-10-12)8-14(13)25-7-4-15(16)26-17/h2-3,8-10,23H,4-7H2,1H3,(H,19,20)
InChIKeyOJBGVDQJSOGFFF-UHFFFAOYSA-N
XLogP2.20
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 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) is N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CN(CCO)C(=O)c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is OJBGVDQJSOGFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-22(5-6-23)18(24)17-21-16-13-3-2-11(12-9-19-20-10-12)8-14(13)25-7-4-15(16)26-17/h2-3,8-10,23H,4-7H2,1H3,(H,19,20).
What are the key properties of N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 58203731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).