4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide

C26H31N5O3S — CID 126680355

IUPAC4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCS(=O)(=O)CC5)cn3-4)cc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-28-8-10-30(11-9-28)23-5-2-20(3-6-23)21-4-7-24-25(16-21)34-19-26-27-22(18-31(24)26)17-29-12-14-35(32,33)15-13-29/h2-7,16,18H,8-15,17,19H2,1H3
InChIKeyRYUNANPTUWRSIB-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.41
Rot. Bonds4

About 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 126680355) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID126680355
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCS(=O)(=O)CC5)cn3-4)cc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-28-8-10-30(11-9-28)23-5-2-20(3-6-23)21-4-7-24-25(16-21)34-19-26-27-22(18-31(24)26)17-29-12-14-35(32,33)15-13-29/h2-7,16,18H,8-15,17,19H2,1H3
InChIKeyRYUNANPTUWRSIB-UHFFFAOYSA-N
XLogP2.41
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651489
7-bromo-2-[(4-methylpiperazin-1-yl)methyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679808
7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126678759
2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 126679857
tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
CID 126680327
2-(morpholin-4-ylmethyl)-7-[4-[(1-propan-2-ylazetidin-3-yl)methyl]phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145268987
2-(morpholin-4-ylmethyl)-7-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679806
7-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651046
[8-methyl-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methanol
CID 126680532
8-methyl-2-(2-morpholin-4-ylethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651399
1-methyl-2-(morpholin-4-ylmethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679861
11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene
CID 145269004

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 126680355) is 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide is CN1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCS(=O)(=O)CC5)cn3-4)cc2)CC1.
What is the InChIKey of 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is RYUNANPTUWRSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-28-8-10-30(11-9-28)23-5-2-20(3-6-23)21-4-7-24-25(16-21)34-19-26-27-22(18-31(24)26)17-29-12-14-35(32,33)15-13-29/h2-7,16,18H,8-15,17,19H2,1H3.
What are the key properties of 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 493.63 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 126680355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).