1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

C21H26N4O4S2 — CID 166572692

IUPAC1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCC1CCc2c1nc1c(c2NC(=O)NS(=O)(=O)c2nc3c(s2)C(C)(O)CCC3)CCC1
InChIInChI=1S/C21H26N4O4S2/c1-11-8-9-13-16(11)22-14-6-3-5-12(14)17(13)24-19(26)25-31(28,29)20-23-15-7-4-10-21(2,27)18(15)30-20/h11,27H,3-10H2,1-2H3,(H2,22,24,25,26)
InChIKeyVJUADWYULJELCM-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.13
Rot. Bonds3

About 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (PubChem CID 166572692) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.

Molecular Properties

Compound Name1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
PubChem CID166572692
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCC1CCc2c1nc1c(c2NC(=O)NS(=O)(=O)c2nc3c(s2)C(C)(O)CCC3)CCC1
InChIInChI=1S/C21H26N4O4S2/c1-11-8-9-13-16(11)22-14-6-3-5-12(14)17(13)24-19(26)25-31(28,29)20-23-15-7-4-10-21(2,27)18(15)30-20/h11,27H,3-10H2,1-2H3,(H2,22,24,25,26)
InChIKeyVJUADWYULJELCM-UHFFFAOYSA-N
XLogP3.13
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea with MolForge

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Related Compounds

1-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
CID 166572612
1-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)sulfonyl]urea
CID 167303952
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 166572700
trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
CID 146617897
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 175839069
3-(aminosulfonimidoyl)-N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)pyrazole-1-carboxamide
CID 167337057
3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide
CID 167336982
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 155023441
1-[amino-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618510
1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[5-(1-hydroxycyclobutyl)-1,3-thiazol-2-yl]sulfonyl]urea
CID 142588069
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618545
1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618515

Frequently Asked Questions

What is the IUPAC name of 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The IUPAC name of 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (CID 166572692) is 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.
What is the SMILES notation for 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The canonical SMILES for 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is CC1CCc2c1nc1c(c2NC(=O)NS(=O)(=O)c2nc3c(s2)C(C)(O)CCC3)CCC1.
What is the InChIKey of 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The InChIKey is VJUADWYULJELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-11-8-9-13-16(11)22-14-6-3-5-12(14)17(13)24-19(26)25-31(28,29)20-23-15-7-4-10-21(2,27)18(15)30-20/h11,27H,3-10H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea has a molecular weight of 462.60 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is sourced from PubChem (CID 166572692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).