6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C22H15N5O4S — CID 126719518

IUPAC6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2cnc(=O)[nH]c2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C22H15N5O4S/c28-19(23-10-14-11-24-21(32-14)13-8-25-22(30)26-9-13)12-5-6-18-16(7-12)27-20(29)15-3-1-2-4-17(15)31-18/h1-9,11H,10H2,(H,23,28)(H,27,29)(H,25,26,30)
InChIKeyHTONQIPKNSWUKK-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.18
Rot. Bonds4

About 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 126719518) has the molecular formula C22H15N5O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID126719518
Molecular FormulaC22H15N5O4S
Molecular Weight445.46 g/mol
Exact Mass445.08
IUPAC Name6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2cnc(=O)[nH]c2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C22H15N5O4S/c28-19(23-10-14-11-24-21(32-14)13-8-25-22(30)26-9-13)12-5-6-18-16(7-12)27-20(29)15-3-1-2-4-17(15)31-18/h1-9,11H,10H2,(H,23,28)(H,27,29)(H,25,26,30)
InChIKeyHTONQIPKNSWUKK-UHFFFAOYSA-N
XLogP3.18
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 126719518) is 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cnc(-c2cnc(=O)[nH]c2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is HTONQIPKNSWUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S/c28-19(23-10-14-11-24-21(32-14)13-8-25-22(30)26-9-13)12-5-6-18-16(7-12)27-20(29)15-3-1-2-4-17(15)31-18/h1-9,11H,10H2,(H,23,28)(H,27,29)(H,25,26,30).
What are the key properties of 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 126719518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).