4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C20H24N4O3S — CID 3412450

IUPAC4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1nc(CN2CCCN(C(=O)CN3C(=O)COc4ccccc43)CC2)cs1
InChIInChI=1S/C20H24N4O3S/c1-15-21-16(14-28-15)11-22-7-4-8-23(10-9-22)19(25)12-24-17-5-2-3-6-18(17)27-13-20(24)26/h2-3,5-6,14H,4,7-13H2,1H3
InChIKeyDAWSKKYMTQNRMH-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.91
Rot. Bonds4

About 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 3412450) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID3412450
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1nc(CN2CCCN(C(=O)CN3C(=O)COc4ccccc43)CC2)cs1
InChIInChI=1S/C20H24N4O3S/c1-15-21-16(14-28-15)11-22-7-4-8-23(10-9-22)19(25)12-24-17-5-2-3-6-18(17)27-13-20(24)26/h2-3,5-6,14H,4,7-13H2,1H3
InChIKeyDAWSKKYMTQNRMH-UHFFFAOYSA-N
XLogP1.91
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
2-(3-chloro-4-hydroxyphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3715141
2-cyclopentyloxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56802177
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 92564832
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3841398

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 3412450) is 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1nc(CN2CCCN(C(=O)CN3C(=O)COc4ccccc43)CC2)cs1.
What is the InChIKey of 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is DAWSKKYMTQNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-15-21-16(14-28-15)11-22-7-4-8-23(10-9-22)19(25)12-24-17-5-2-3-6-18(17)27-13-20(24)26/h2-3,5-6,14H,4,7-13H2,1H3.
What are the key properties of 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).