3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid

C26H27N3O2S — CID 59664839

IUPAC3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c1n2CCCCNc2c-1ccc1ncccc21
InChIInChI=1S/C26H27N3O2S/c30-26(31)21-15-20-25(32-21)22(16-7-2-1-3-8-16)24-18-10-11-19-17(9-6-13-27-19)23(18)28-12-4-5-14-29(20)24/h6,9-11,13,15-16,28H,1-5,7-8,12,14H2,(H,30,31)
InChIKeyZWCYATMOCPTRQO-UHFFFAOYSA-N
MW445.59 g/mol
LogP6.87
Rot. Bonds2

About 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid

3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid (PubChem CID 59664839) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid
PubChem CID59664839
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c1n2CCCCNc2c-1ccc1ncccc21
InChIInChI=1S/C26H27N3O2S/c30-26(31)21-15-20-25(32-21)22(16-7-2-1-3-8-16)24-18-10-11-19-17(9-6-13-27-19)23(18)28-12-4-5-14-29(20)24/h6,9-11,13,15-16,28H,1-5,7-8,12,14H2,(H,30,31)
InChIKeyZWCYATMOCPTRQO-UHFFFAOYSA-N
XLogP6.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid with MolForge

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Related Compounds

3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
CID 59664855
3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25269188
3-cyclohexyl-13-(2-piperidin-1-ylethyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 25266358
3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
CID 25270219
20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25266360
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
methyl 17-cyclohexyl-5-ethoxy-8-methyl-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679061
17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride
CID 11671571
methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide
CID 143615783
3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664957
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 159029330

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid (CID 59664839) is 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c1n2CCCCNc2c-1ccc1ncccc21.
What is the InChIKey of 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid?
The InChIKey is ZWCYATMOCPTRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c30-26(31)21-15-20-25(32-21)22(16-7-2-1-3-8-16)24-18-10-11-19-17(9-6-13-27-19)23(18)28-12-4-5-14-29(20)24/h6,9-11,13,15-16,28H,1-5,7-8,12,14H2,(H,30,31).
What are the key properties of 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid?
3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid has a molecular weight of 445.59 g/mol, XLogP of 6.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid is sourced from PubChem (CID 59664839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).