10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C18H25N3O2S — CID 111332189

IUPAC10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCC(O)C1CCCCN1Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C18H25N3O2S/c1-2-13(22)12-7-3-4-9-21(12)10-15-19-17(23)16-11-6-5-8-14(11)24-18(16)20-15/h12-13,22H,2-10H2,1H3,(H,19,20,23)
InChIKeyNBCZXOPFUBGQGA-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.60
Rot. Bonds4

About 10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 111332189) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 10-[[2-(1-hydroxypropyl)piperidin-1-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-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID111332189
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCC(O)C1CCCCN1Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C18H25N3O2S/c1-2-13(22)12-7-3-4-9-21(12)10-15-19-17(23)16-11-6-5-8-14(11)24-18(16)20-15/h12-13,22H,2-10H2,1H3,(H,19,20,23)
InChIKeyNBCZXOPFUBGQGA-UHFFFAOYSA-N
XLogP2.60
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-[[2-(1-hydroxypropyl)piperidin-1-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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Related Compounds

10-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41112326
10-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25362819
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidine-4-carboxamide
CID 2461099
2-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 155945305
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586170
10-[[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 36910908
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide
CID 46820700
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

Frequently Asked Questions

What is the IUPAC name of 10-[[2-(1-hydroxypropyl)piperidin-1-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-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 111332189) is 10-[[2-(1-hydroxypropyl)piperidin-1-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-[[2-(1-hydroxypropyl)piperidin-1-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-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCC(O)C1CCCCN1Cc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is NBCZXOPFUBGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-13(22)12-7-3-4-9-21(12)10-15-19-17(23)16-11-6-5-8-14(11)24-18(16)20-15/h12-13,22H,2-10H2,1H3,(H,19,20,23).
What are the key properties of 10-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[2-(1-hydroxypropyl)piperidin-1-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 347.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[2-(1-hydroxypropyl)piperidin-1-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 111332189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).