N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide

C19H17N3O3S — CID 71849360

IUPACN-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide
SMILESCN(C=O)c1ccc(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C19H17N3O3S/c1-21(11-23)13-7-5-12(6-8-13)15(24)9-22-10-20-18-17(19(22)25)14-3-2-4-16(14)26-18/h5-8,10-11H,2-4,9H2,1H3
InChIKeyZXFFVOFTMVCBOA-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.42
Rot. Bonds5

About N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide

N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide (PubChem CID 71849360) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide
PubChem CID71849360
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide
SMILESCN(C=O)c1ccc(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C19H17N3O3S/c1-21(11-23)13-7-5-12(6-8-13)15(24)9-22-10-20-18-17(19(22)25)14-3-2-4-16(14)26-18/h5-8,10-11H,2-4,9H2,1H3
InChIKeyZXFFVOFTMVCBOA-UHFFFAOYSA-N
XLogP2.42
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875643
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
11-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886042
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-phenyl-N-prop-2-enylacetamide
CID 8576857

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide?
The IUPAC name of N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide (CID 71849360) is N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide.
What is the SMILES notation for N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide?
The canonical SMILES for N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide is CN(C=O)c1ccc(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide?
The InChIKey is ZXFFVOFTMVCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-21(11-23)13-7-5-12(6-8-13)15(24)9-22-10-20-18-17(19(22)25)14-3-2-4-16(14)26-18/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide?
N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide has a molecular weight of 367.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]phenyl]formamide is sourced from PubChem (CID 71849360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).