2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide

C17H24N5O2S2+ — CID 6980383

IUPAC2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
SMILESNc1nc(SCC(=O)NCC[NH+]2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C17H23N5O2S2/c18-15-14-11-2-1-3-12(11)26-16(14)21-17(20-15)25-10-13(23)19-4-5-22-6-8-24-9-7-22/h1-10H2,(H,19,23)(H2,18,20,21)/p+1
InChIKeyVLNPDGSJJUUQCH-UHFFFAOYSA-O
MW394.55 g/mol
LogP-0.11
Rot. Bonds6

About 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide

2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide (PubChem CID 6980383) has the molecular formula C17H24N5O2S2+ and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
PubChem CID6980383
Molecular FormulaC17H24N5O2S2+
Molecular Weight394.55 g/mol
Exact Mass394.14
IUPAC Name2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
SMILESNc1nc(SCC(=O)NCC[NH+]2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C17H23N5O2S2/c18-15-14-11-2-1-3-12(11)26-16(14)21-17(20-15)25-10-13(23)19-4-5-22-6-8-24-9-7-22/h1-10H2,(H,19,23)(H2,18,20,21)/p+1
InChIKeyVLNPDGSJJUUQCH-UHFFFAOYSA-O
XLogP-0.11
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 134595339
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42902681
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8808844
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 134600427
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 29377571
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2670154
ethyl 2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16542170
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669576
methyl (2R)-2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8808830
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515

Frequently Asked Questions

What is the IUPAC name of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The IUPAC name of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide (CID 6980383) is 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The canonical SMILES for 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide is Nc1nc(SCC(=O)NCC[NH+]2CCOCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The InChIKey is VLNPDGSJJUUQCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N5O2S2/c18-15-14-11-2-1-3-12(11)26-16(14)21-17(20-15)25-10-13(23)19-4-5-22-6-8-24-9-7-22/h1-10H2,(H,19,23)(H2,18,20,21)/p+1.
What are the key properties of 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide has a molecular weight of 394.55 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide is sourced from PubChem (CID 6980383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).