N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide

C25H25N5O2S — CID 45133301

IUPACN-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn(C)c3nc4c(c(=O)n23)C(C)(C)Cc2ccccc2-4)cc1
InChIInChI=1S/C25H25N5O2S/c1-15-9-11-17(12-10-15)26-19(31)14-33-24-28-29(4)23-27-21-18-8-6-5-7-16(18)13-25(2,3)20(21)22(32)30(23)24/h5-12H,13-14H2,1-4H3,(H,26,31)
InChIKeyNXHYJVWZRHPMPJ-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.97
Rot. Bonds4

About N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide

N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide (PubChem CID 45133301) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
PubChem CID45133301
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn(C)c3nc4c(c(=O)n23)C(C)(C)Cc2ccccc2-4)cc1
InChIInChI=1S/C25H25N5O2S/c1-15-9-11-17(12-10-15)26-19(31)14-33-24-28-29(4)23-27-21-18-8-6-5-7-16(18)13-25(2,3)20(21)22(32)30(23)24/h5-12H,13-14H2,1-4H3,(H,26,31)
InChIKeyNXHYJVWZRHPMPJ-UHFFFAOYSA-N
XLogP3.97
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 20896969
2-[(15-ethyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 45133294
2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20896973
2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
CID 92500121
2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide
CID 45133195
9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-15-propyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896958
15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896962
2-(9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-phenylacetamide
CID 20896927
13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 45133189
15-ethyl-9,9-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896977
9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896944
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide (CID 45133301) is N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nn(C)c3nc4c(c(=O)n23)C(C)(C)Cc2ccccc2-4)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
The InChIKey is NXHYJVWZRHPMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-9-11-17(12-10-15)26-19(31)14-33-24-28-29(4)23-27-21-18-8-6-5-7-16(18)13-25(2,3)20(21)22(32)30(23)24/h5-12H,13-14H2,1-4H3,(H,26,31).
What are the key properties of N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 45133301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).