5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide

C19H16N4O3S — CID 130299438

IUPAC5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H]1COc2cccnc2NC1=O)c1ncc(Cc2ccccc2)s1
InChIInChI=1S/C19H16N4O3S/c24-17-14(11-26-15-7-4-8-20-16(15)23-17)22-18(25)19-21-10-13(27-19)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,22,25)(H,20,23,24)/t14-/m0/s1
InChIKeyAXEGKAAPBDCOHY-AWEZNQCLSA-N
MW380.43 g/mol
LogP2.26
Rot. Bonds4

About 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide

5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 130299438) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID130299438
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H]1COc2cccnc2NC1=O)c1ncc(Cc2ccccc2)s1
InChIInChI=1S/C19H16N4O3S/c24-17-14(11-26-15-7-4-8-20-16(15)23-17)22-18(25)19-21-10-13(27-19)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,22,25)(H,20,23,24)/t14-/m0/s1
InChIKeyAXEGKAAPBDCOHY-AWEZNQCLSA-N
XLogP2.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (CID 130299438) is 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is O=C(N[C@H]1COc2cccnc2NC1=O)c1ncc(Cc2ccccc2)s1.
What is the InChIKey of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is AXEGKAAPBDCOHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-17-14(11-26-15-7-4-8-20-16(15)23-17)22-18(25)19-21-10-13(27-19)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,22,25)(H,20,23,24)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).