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

C16H21N3OS — CID 75449358

IUPAC10-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)(NCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CC1
InChIInChI=1S/C16H21N3OS/c1-16(2,9-6-7-9)17-8-12-18-14(20)13-10-4-3-5-11(10)21-15(13)19-12/h9,17H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyZUAREIWJBDWKGJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.75
Rot. Bonds4

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

10-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 75449358) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 10-[(2-cyclopropylpropan-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-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID75449358
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name10-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)(NCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CC1
InChIInChI=1S/C16H21N3OS/c1-16(2,9-6-7-9)17-8-12-18-14(20)13-10-4-3-5-11(10)21-15(13)19-12/h9,17H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyZUAREIWJBDWKGJ-UHFFFAOYSA-N
XLogP2.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-[(2-cyclopropylpropan-2-ylamino)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-(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-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24714764
10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7912530
2-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
10-[[2-(2-hydroxyethoxy)ethylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147314
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2488032
2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8602587
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate
CID 167907764
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8585475

Frequently Asked Questions

What is the IUPAC name of 10-[(2-cyclopropylpropan-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-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 75449358) is 10-[(2-cyclopropylpropan-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-[(2-cyclopropylpropan-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-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)(NCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CC1.
What is the InChIKey of 10-[(2-cyclopropylpropan-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 ZUAREIWJBDWKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,9-6-7-9)17-8-12-18-14(20)13-10-4-3-5-11(10)21-15(13)19-12/h9,17H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of 10-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(2-cyclopropylpropan-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 303.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-cyclopropylpropan-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 75449358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).