N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

C19H17ClN4O2S — CID 22552607

IUPACN-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)n3c2cc2oc(C)cc23)c(Cl)c1
InChIInChI=1S/C19H17ClN4O2S/c1-10-4-5-14(13(20)6-10)21-18(25)9-27-19-16-8-17-15(7-11(2)26-17)24(16)12(3)22-23-19/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyGMPMRKZFCPONEC-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.78
Rot. Bonds4

About N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (PubChem CID 22552607) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
PubChem CID22552607
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)n3c2cc2oc(C)cc23)c(Cl)c1
InChIInChI=1S/C19H17ClN4O2S/c1-10-4-5-14(13(20)6-10)21-18(25)9-27-19-16-8-17-15(7-11(2)26-17)24(16)12(3)22-23-19/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyGMPMRKZFCPONEC-UHFFFAOYSA-N
XLogP4.78
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552677
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 22552599
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 22552593
N-(4-bromo-2-fluorophenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552699
N-(2-chloro-4-methylphenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025528
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 43302066
N-(2-chloro-4-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532400
N-(2-chloro-4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2707960
N-(2-chloro-4-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909869
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2706598
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79127095
N-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23847583

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (CID 22552607) is N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(C)n3c2cc2oc(C)cc23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The InChIKey is GMPMRKZFCPONEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-10-4-5-14(13(20)6-10)21-18(25)9-27-19-16-8-17-15(7-11(2)26-17)24(16)12(3)22-23-19/h4-8H,9H2,1-3H3,(H,21,25).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide has a molecular weight of 400.89 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is sourced from PubChem (CID 22552607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).