N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C13H15N3O2S3 — CID 103801249

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O2S3/c1-7(10(6-17)19-2)14-11(18)9-5-8-12(21-9)15-13-16(8)3-4-20-13/h3-5,7,10,17H,6H2,1-2H3,(H,14,18)
InChIKeyWYMSMTYOJCNIBZ-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.45
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 103801249) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID103801249
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O2S3/c1-7(10(6-17)19-2)14-11(18)9-5-8-12(21-9)15-13-16(8)3-4-20-13/h3-5,7,10,17H,6H2,1-2H3,(H,14,18)
InChIKeyWYMSMTYOJCNIBZ-UHFFFAOYSA-N
XLogP2.45
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 79031728
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid
CID 104964376
N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66176418
N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66106883
2-cyclopropyl-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)acetic acid
CID 62695164
N-(3-hydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43390165
N-(2-ethylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115612875
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46559392
N-(1-phenylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46533696
N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35353678

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 103801249) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CSC(CO)C(C)NC(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is WYMSMTYOJCNIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c1-7(10(6-17)19-2)14-11(18)9-5-8-12(21-9)15-13-16(8)3-4-20-13/h3-5,7,10,17H,6H2,1-2H3,(H,14,18).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 103801249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).