N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide

C20H19N3O4S — CID 17483763

IUPACN-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1
InChIInChI=1S/C20H19N3O4S/c1-12-3-2-4-13(9-12)19(25)21-6-5-18(24)23-20-22-14-10-15-16(11-17(14)28-20)27-8-7-26-15/h2-4,9-11H,5-8H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyAHNUPZLQXCVSRO-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.13
Rot. Bonds5

About N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide

N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide (PubChem CID 17483763) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
PubChem CID17483763
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1
InChIInChI=1S/C20H19N3O4S/c1-12-3-2-4-13(9-12)19(25)21-6-5-18(24)23-20-22-14-10-15-16(11-17(14)28-20)27-8-7-26-15/h2-4,9-11H,5-8H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyAHNUPZLQXCVSRO-UHFFFAOYSA-N
XLogP3.13
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide with MolForge

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 7597039
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 7578937
N-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
CID 2555545
N-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 43019026
4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 24599264
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
CID 56564610
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 24599330
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 55368552
4-(acetamidomethyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 18196064
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide (CID 17483763) is N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1.
What is the InChIKey of N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide?
The InChIKey is AHNUPZLQXCVSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-3-2-4-13(9-12)19(25)21-6-5-18(24)23-20-22-14-10-15-16(11-17(14)28-20)27-8-7-26-15/h2-4,9-11H,5-8H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide?
N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide has a molecular weight of 397.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 17483763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).