11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine

C22H24N4OS — CID 134137882

IUPAC11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
SMILESCCCc1[nH]nc2c1C(c1ccc(C)cc1)c1c(nc3c(c1N)CSCC3)O2
InChIInChI=1S/C22H24N4OS/c1-3-4-16-18-17(13-7-5-12(2)6-8-13)19-20(23)14-11-28-10-9-15(14)24-21(19)27-22(18)26-25-16/h5-8,17H,3-4,9-11H2,1-2H3,(H2,23,24)(H,25,26)
InChIKeyDGYCPOBFZJZRBC-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.72
Rot. Bonds3

About 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine

11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine (PubChem CID 134137882) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine.

Molecular Properties

Compound Name11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
PubChem CID134137882
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
SMILESCCCc1[nH]nc2c1C(c1ccc(C)cc1)c1c(nc3c(c1N)CSCC3)O2
InChIInChI=1S/C22H24N4OS/c1-3-4-16-18-17(13-7-5-12(2)6-8-13)19-20(23)14-11-28-10-9-15(14)24-21(19)27-22(18)26-25-16/h5-8,17H,3-4,9-11H2,1-2H3,(H2,23,24)(H,25,26)
InChIKeyDGYCPOBFZJZRBC-UHFFFAOYSA-N
XLogP4.72
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine with MolForge

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Related Compounds

11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
CID 118724700
7-methyl-3,4-dihydro-1H-thiopyrano[4,3-b]quinolin-10-amine
CID 14580246
(4R)-6-amino-3-propyl-4-(4-pyrrolidin-1-ylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40823212
6-amino-3-propyl-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945590
(4S)-6-amino-4-(3-methylthiophen-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 708190
(4R)-6-amino-3-propyl-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003403
6-amino-4-(4-cyclopentyloxy-3-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838692
6-amino-4-(5-bromothiophen-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156357
6-amino-3-propyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946763
6-amino-4-(2-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 645658
(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40884190
6-amino-4-(furan-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3126434

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
The IUPAC name of 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine (CID 134137882) is 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine.
What is the SMILES notation for 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
The canonical SMILES for 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine is CCCc1[nH]nc2c1C(c1ccc(C)cc1)c1c(nc3c(c1N)CSCC3)O2.
What is the InChIKey of 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
The InChIKey is DGYCPOBFZJZRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-3-4-16-18-17(13-7-5-12(2)6-8-13)19-20(23)14-11-28-10-9-15(14)24-21(19)27-22(18)26-25-16/h5-8,17H,3-4,9-11H2,1-2H3,(H2,23,24)(H,25,26).
What are the key properties of 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine has a molecular weight of 392.53 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine is sourced from PubChem (CID 134137882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).