4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C21H25N3O2S — CID 2030584

IUPAC4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC[C@H](O)CNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3
InChIInChI=1S/C21H25N3O2S/c1-14(25)12-22-21-23-19-18(16-10-6-3-7-11-17(16)27-19)20(26)24(21)13-15-8-4-2-5-9-15/h2,4-5,8-9,14,25H,3,6-7,10-13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyYJBDICOALVDOIO-AWEZNQCLSA-N
MW383.52 g/mol
LogP3.57
Rot. Bonds5

About 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 2030584) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID2030584
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC[C@H](O)CNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3
InChIInChI=1S/C21H25N3O2S/c1-14(25)12-22-21-23-19-18(16-10-6-3-7-11-17(16)27-19)20(26)24(21)13-15-8-4-2-5-9-15/h2,4-5,8-9,14,25H,3,6-7,10-13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyYJBDICOALVDOIO-AWEZNQCLSA-N
XLogP3.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2037940
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3705781
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455
(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformic acid
CID 23827908
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
4-[(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895467
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854662
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 2030584) is 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is C[C@H](O)CNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3.
What is the InChIKey of 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is YJBDICOALVDOIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14(25)12-22-21-23-19-18(16-10-6-3-7-11-17(16)27-19)20(26)24(21)13-15-8-4-2-5-9-15/h2,4-5,8-9,14,25H,3,6-7,10-13H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 383.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2030584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).