1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide

C56H51N11O3S2 — CID 158740244

IUPAC1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide
SMILESCC12CC(C)(C(=O)Nc3nc(Cc4ccc(-c5ccncc5)cc4)cs3)C(c3ccccc31)n1cnnc12.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C)c5ccccc5C3n3cnnc34)n2)cc1
InChIInChI=1S/C30H26N6OS.C26H25N5O2S/c1-29-17-30(2,25(36-18-32-35-26(29)36)23-5-3-4-6-24(23)29)27(37)34-28-33-22(16-38-28)15-19-7-9-20(10-8-19)21-11-13-31-14-12-21;1-25-14-26(2,21(31-15-27-30-22(25)31)19-6-4-5-7-20(19)25)23(32)29-24-28-17(13-34-24)12-16-8-10-18(33-3)11-9-16/h3-14,16,18,25H,15,17H2,1-2H3,(H,33,34,37);4-11,13,15,21H,12,14H2,1-3H3,(H,28,29,32)
InChIKeyIMEWOAYFYSJNIM-UHFFFAOYSA-N
MW990.23 g/mol
LogP10.24
Rot. Bonds10

About 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide

1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide (PubChem CID 158740244) has the molecular formula C56H51N11O3S2 and a molecular weight of 990.23 g/mol. Its IUPAC name is 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide.

Molecular Properties

Compound Name1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide
PubChem CID158740244
Molecular FormulaC56H51N11O3S2
Molecular Weight990.23 g/mol
Exact Mass989.36
IUPAC Name1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide
SMILESCC12CC(C)(C(=O)Nc3nc(Cc4ccc(-c5ccncc5)cc4)cs3)C(c3ccccc31)n1cnnc12.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C)c5ccccc5C3n3cnnc34)n2)cc1
InChIInChI=1S/C30H26N6OS.C26H25N5O2S/c1-29-17-30(2,25(36-18-32-35-26(29)36)23-5-3-4-6-24(23)29)27(37)34-28-33-22(16-38-28)15-19-7-9-20(10-8-19)21-11-13-31-14-12-21;1-25-14-26(2,21(31-15-27-30-22(25)31)19-6-4-5-7-20(19)25)23(32)29-24-28-17(13-34-24)12-16-8-10-18(33-3)11-9-16/h3-14,16,18,25H,15,17H2,1-2H3,(H,33,34,37);4-11,13,15,21H,12,14H2,1-3H3,(H,28,29,32)
InChIKeyIMEWOAYFYSJNIM-UHFFFAOYSA-N
XLogP10.24
TPSA167.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.23
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
The IUPAC name of 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide (CID 158740244) is 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide.
What is the SMILES notation for 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
The canonical SMILES for 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide is CC12CC(C)(C(=O)Nc3nc(Cc4ccc(-c5ccncc5)cc4)cs3)C(c3ccccc31)n1cnnc12.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C)c5ccccc5C3n3cnnc34)n2)cc1.
What is the InChIKey of 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
The InChIKey is IMEWOAYFYSJNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6OS.C26H25N5O2S/c1-29-17-30(2,25(36-18-32-35-26(29)36)23-5-3-4-6-24(23)29)27(37)34-28-33-22(16-38-28)15-19-7-9-20(10-8-19)21-11-13-31-14-12-21;1-25-14-26(2,21(31-15-27-30-22(25)31)19-6-4-5-7-20(19)25)23(32)29-24-28-17(13-34-24)12-16-8-10-18(33-3)11-9-16/h3-14,16,18,25H,15,17H2,1-2H3,(H,33,34,37);4-11,13,15,21H,12,14H2,1-3H3,(H,28,29,32).
What are the key properties of 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide has a molecular weight of 990.23 g/mol, XLogP of 10.24, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-dimethyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide is sourced from PubChem (CID 158740244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).