2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide

C19H25N5O3S — CID 20884214

IUPAC2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide
SMILESCCC(C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O
InChIInChI=1S/C19H25N5O3S/c1-3-14(18(25)20-5-6-22-7-9-27-10-8-22)24-19(26)16-12-17-15(4-11-28-17)23(16)13(2)21-24/h4,11-12,14H,3,5-10H2,1-2H3,(H,20,25)
InChIKeySRRBSXYMEFBCME-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.42
Rot. Bonds6

About 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide

2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 20884214) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide
PubChem CID20884214
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide
SMILESCCC(C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O
InChIInChI=1S/C19H25N5O3S/c1-3-14(18(25)20-5-6-22-7-9-27-10-8-22)24-19(26)16-12-17-15(4-11-28-17)23(16)13(2)21-24/h4,11-12,14H,3,5-10H2,1-2H3,(H,20,25)
InChIKeySRRBSXYMEFBCME-UHFFFAOYSA-N
XLogP1.42
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide with MolForge

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Related Compounds

2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 20893743
4-methyl-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3242210
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 20884240
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 19549663
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
4-[(E)-but-2-enyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46156325
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884276
methyl 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 126469240
2-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489808
3-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 16671929
2-(4-bromopyrazol-1-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 19551491
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
CID 20893742

Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide?
The IUPAC name of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide (CID 20884214) is 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide.
What is the SMILES notation for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide?
The canonical SMILES for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide is CCC(C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O.
What is the InChIKey of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide?
The InChIKey is SRRBSXYMEFBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-14(18(25)20-5-6-22-7-9-27-10-8-22)24-19(26)16-12-17-15(4-11-28-17)23(16)13(2)21-24/h4,11-12,14H,3,5-10H2,1-2H3,(H,20,25).
What are the key properties of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide?
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 403.51 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 20884214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).