10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C18H20N4O3S — CID 166286718

IUPAC10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CC(C2=NOCC2)C1
InChIInChI=1S/C18H20N4O3S/c23-15(22-8-10(9-22)12-6-7-25-21-12)5-4-14-19-17(24)16-11-2-1-3-13(11)26-18(16)20-14/h10H,1-9H2,(H,19,20,24)
InChIKeyCCMLNTOVNVRBBE-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.64
Rot. Bonds4

About 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 166286718) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID166286718
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CC(C2=NOCC2)C1
InChIInChI=1S/C18H20N4O3S/c23-15(22-8-10(9-22)12-6-7-25-21-12)5-4-14-19-17(24)16-11-2-1-3-13(11)26-18(16)20-14/h10H,1-9H2,(H,19,20,24)
InChIKeyCCMLNTOVNVRBBE-UHFFFAOYSA-N
XLogP1.64
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-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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Related Compounds

10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24667520
2-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30830895
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119562162
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24620253
N-[2-(oxolan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 55544773
7-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50763565
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92887807

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 166286718) is 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-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-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CC(C2=NOCC2)C1.
What is the InChIKey of 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is CCMLNTOVNVRBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c23-15(22-8-10(9-22)12-6-7-25-21-12)5-4-14-19-17(24)16-11-2-1-3-13(11)26-18(16)20-14/h10H,1-9H2,(H,19,20,24).
What are the key properties of 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 372.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 166286718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).