10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H21N3O3S2 — CID 8955732

IUPAC10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1cc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)no1
InChIInChI=1S/C19H21N3O3S2/c1-11-8-12(21-25-11)10-26-19-20-17-16(14-5-2-6-15(14)27-17)18(23)22(19)9-13-4-3-7-24-13/h8,13H,2-7,9-10H2,1H3/t13-/m0/s1
InChIKeyCEVCLYAINKQRRS-ZDUSSCGKSA-N
MW403.53 g/mol
LogP3.71
Rot. Bonds5

About 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 8955732) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID8955732
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1cc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)no1
InChIInChI=1S/C19H21N3O3S2/c1-11-8-12(21-25-11)10-26-19-20-17-16(14-5-2-6-15(14)27-17)18(23)22(19)9-13-4-3-7-24-13/h8,13H,2-7,9-10H2,1H3/t13-/m0/s1
InChIKeyCEVCLYAINKQRRS-ZDUSSCGKSA-N
XLogP3.71
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Launch Full Analysis

Related Compounds

10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 33296642
10-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41083489
10-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41083488
10-(oxan-2-ylmethylsulfanyl)-11-(oxolan-2-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42976716
propan-2-yl 2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 7836851
7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112782967
3-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25344240
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24651666
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
methyl 5-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanylmethyl]furan-2-carboxylate
CID 2560959

Frequently Asked Questions

What is the IUPAC name of 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 8955732) is 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1cc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)no1.
What is the InChIKey of 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is CEVCLYAINKQRRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-11-8-12(21-25-11)10-26-19-20-17-16(14-5-2-6-15(14)27-17)18(23)22(19)9-13-4-3-7-24-13/h8,13H,2-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 403.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 8955732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).