N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H28N6O2S — CID 129233897

IUPACN-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCCC(N)C3)sc3nccc(c32)n1-c1cnc(Oc2ccccc2)cc1C
InChIInChI=1S/C28H28N6O2S/c1-16-13-23(36-20-9-4-3-5-10-20)31-15-22(16)34-17(2)32-25-24-21(34)11-12-30-28(24)37-26(25)27(35)33-19-8-6-7-18(29)14-19/h3-5,9-13,15,18-19,32H,2,6-8,14,29H2,1H3,(H,33,35)
InChIKeyAJYUQZKDLMGTSU-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.76
Rot. Bonds5

About N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233897) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129233897
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC NameN-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCCC(N)C3)sc3nccc(c32)n1-c1cnc(Oc2ccccc2)cc1C
InChIInChI=1S/C28H28N6O2S/c1-16-13-23(36-20-9-4-3-5-10-20)31-15-22(16)34-17(2)32-25-24-21(34)11-12-30-28(24)37-26(25)27(35)33-19-8-6-7-18(29)14-19/h3-5,9-13,15,18-19,32H,2,6-8,14,29H2,1H3,(H,33,35)
InChIKeyAJYUQZKDLMGTSU-UHFFFAOYSA-N
XLogP4.76
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233897) is N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=c1[nH]c2c(C(=O)NC3CCCC(N)C3)sc3nccc(c32)n1-c1cnc(Oc2ccccc2)cc1C.
What is the InChIKey of N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is AJYUQZKDLMGTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-16-13-23(36-20-9-4-3-5-10-20)31-15-22(16)34-17(2)32-25-24-21(34)11-12-30-28(24)37-26(25)27(35)33-19-8-6-7-18(29)14-19/h3-5,9-13,15,18-19,32H,2,6-8,14,29H2,1H3,(H,33,35).
What are the key properties of N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129233897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).