N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide

C15H19N3O3S2 — CID 75413844

IUPACN-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide
SMILESCOCC(C)NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCSC3
InChIInChI=1S/C15H19N3O3S2/c1-8(6-21-2)16-12(19)5-11-17-14(20)13-9-3-4-22-7-10(9)23-15(13)18-11/h8H,3-7H2,1-2H3,(H,16,19)(H,17,18,20)
InChIKeyQWFFISNMAXBTPD-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.47
Rot. Bonds5

About N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide

N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide (PubChem CID 75413844) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide
PubChem CID75413844
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC NameN-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide
SMILESCOCC(C)NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCSC3
InChIInChI=1S/C15H19N3O3S2/c1-8(6-21-2)16-12(19)5-11-17-14(20)13-9-3-4-22-7-10(9)23-15(13)18-11/h8H,3-7H2,1-2H3,(H,16,19)(H,17,18,20)
InChIKeyQWFFISNMAXBTPD-UHFFFAOYSA-N
XLogP1.47
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide with MolForge

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Related Compounds

5-propyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 47290220
N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 78856485
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
3-methyl-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)butanoic acid
CID 62966047
10-[[[(2S)-2-hydroxy-3-methoxypropyl]-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183930
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 8928901
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
2-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
2-[(Z)-3-methylsulfanyl-2-oxopent-3-enyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 145041604
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide
CID 8928879
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide
CID 42924907

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide (CID 75413844) is N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide is COCC(C)NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCSC3.
What is the InChIKey of N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide?
The InChIKey is QWFFISNMAXBTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-8(6-21-2)16-12(19)5-11-17-14(20)13-9-3-4-22-7-10(9)23-15(13)18-11/h8H,3-7H2,1-2H3,(H,16,19)(H,17,18,20).
What are the key properties of N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide?
N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide has a molecular weight of 353.47 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide is sourced from PubChem (CID 75413844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).