methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate

C26H24N6O3S — CID 163952676

IUPACmethanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate
SMILES[H]/N=C(\S/C=N/[H])N1C(=O)C(C)(C)C2c3ccc(-c4ccc(C(=O)N(C)C)cc4)nc3Oc3nccc1c32
InChIInChI=1S/C26H24N6O3S/c1-26(2)20-16-9-10-17(14-5-7-15(8-6-14)23(33)31(3)4)30-21(16)35-22-19(20)18(11-12-29-22)32(24(26)34)25(28)36-13-27/h5-13,20,27-28H,1-4H3/b27-13+,28-25-
InChIKeySAROOJFYEGEKML-UZDSLJDTSA-N
MW500.58 g/mol
LogP4.73
Rot. Bonds3

About methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate

methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate (PubChem CID 163952676) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate.

Molecular Properties

Compound Namemethanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate
PubChem CID163952676
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Namemethanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate
SMILES[H]/N=C(\S/C=N/[H])N1C(=O)C(C)(C)C2c3ccc(-c4ccc(C(=O)N(C)C)cc4)nc3Oc3nccc1c32
InChIInChI=1S/C26H24N6O3S/c1-26(2)20-16-9-10-17(14-5-7-15(8-6-14)23(33)31(3)4)30-21(16)35-22-19(20)18(11-12-29-22)32(24(26)34)25(28)36-13-27/h5-13,20,27-28H,1-4H3/b27-13+,28-25-
InChIKeySAROOJFYEGEKML-UZDSLJDTSA-N
XLogP4.73
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate with MolForge

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Related Compounds

[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
CID 143846403
4-(9-hydroxy-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)-N,N-dimethylbenzamide
CID 58091494
2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983508
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983625
1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid
CID 67436084
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091534
N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 88983507
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 66853749
methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate
CID 88983614
4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 88892865
N,N-dimethyl-4-(2-oxo-1H-pyrimidin-5-yl)benzamide
CID 53222392
2-[5-(dimethylamino)-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 143846458

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate?
The IUPAC name of methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate (CID 163952676) is methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate.
What is the SMILES notation for methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate?
The canonical SMILES for methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate is [H]/N=C(\S/C=N/[H])N1C(=O)C(C)(C)C2c3ccc(-c4ccc(C(=O)N(C)C)cc4)nc3Oc3nccc1c32.
What is the InChIKey of methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate?
The InChIKey is SAROOJFYEGEKML-UZDSLJDTSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-26(2)20-16-9-10-17(14-5-7-15(8-6-14)23(33)31(3)4)30-21(16)35-22-19(20)18(11-12-29-22)32(24(26)34)25(28)36-13-27/h5-13,20,27-28H,1-4H3/b27-13+,28-25-.
What are the key properties of methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate?
methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate has a molecular weight of 500.58 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 5-[4-(dimethylcarbamoyl)phenyl]-16,16-dimethyl-15-oxo-8-oxa-6,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-14-carboximidothioate is sourced from PubChem (CID 163952676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).