N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

C18H16ClN3O2S — CID 5108143

IUPACN-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H16ClN3O2S/c1-10-7-11(19)5-6-13(10)22-15(23)8-24-17-16-12-3-2-4-14(12)25-18(16)21-9-20-17/h5-7,9H,2-4,8H2,1H3,(H,22,23)
InChIKeyMXOUWYXOHPAUOQ-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.16
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (PubChem CID 5108143) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
PubChem CID5108143
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H16ClN3O2S/c1-10-7-11(19)5-6-13(10)22-15(23)8-24-17-16-12-3-2-4-14(12)25-18(16)21-9-20-17/h5-7,9H,2-4,8H2,1H3,(H,22,23)
InChIKeyMXOUWYXOHPAUOQ-UHFFFAOYSA-N
XLogP4.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776094
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
methyl 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4015521
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
CID 2705494
N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 2699012
N-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15994565
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776102
12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4212632

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (CID 5108143) is N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is Cc1cc(Cl)ccc1NC(=O)COc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The InChIKey is MXOUWYXOHPAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-10-7-11(19)5-6-13(10)22-15(23)8-24-17-16-12-3-2-4-14(12)25-18(16)21-9-20-17/h5-7,9H,2-4,8H2,1H3,(H,22,23).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide has a molecular weight of 373.87 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is sourced from PubChem (CID 5108143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).