10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H27N3O3S — CID 93183752

IUPAC10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(C)C
InChIInChI=1S/C19H27N3O3S/c1-4-8-25-11-13(23)9-22(12(2)3)10-16-20-18(24)17-14-6-5-7-15(14)26-19(17)21-16/h4,12-13,23H,1,5-11H2,2-3H3,(H,20,21,24)/t13-/m1/s1
InChIKeyOPTXDYBTVMRHNP-CYBMUJFWSA-N
MW377.51 g/mol
LogP2.25
Rot. Bonds9

About 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 93183752) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID93183752
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(C)C
InChIInChI=1S/C19H27N3O3S/c1-4-8-25-11-13(23)9-22(12(2)3)10-16-20-18(24)17-14-6-5-7-15(14)26-19(17)21-16/h4,12-13,23H,1,5-11H2,2-3H3,(H,20,21,24)/t13-/m1/s1
InChIKeyOPTXDYBTVMRHNP-CYBMUJFWSA-N
XLogP2.25
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
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
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580
2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182098
2-[[cyclohexyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016373
2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183401
10-[[2-hydroxyhex-5-enyl(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016265
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016138

Frequently Asked Questions

What is the IUPAC name of 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]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-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 93183752) is 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]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-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]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-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is C=CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(C)C.
What is the InChIKey of 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is OPTXDYBTVMRHNP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-8-25-11-13(23)9-22(12(2)3)10-16-20-18(24)17-14-6-5-7-15(14)26-19(17)21-16/h4,12-13,23H,1,5-11H2,2-3H3,(H,20,21,24)/t13-/m1/s1.
What are the key properties of 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]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 377.51 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]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 93183752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).