N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide

C26H27N5O2S2 — CID 1426857

IUPACN-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)c1ccccc1
InChIInChI=1S/C26H27N5O2S2/c1-30(17-7-3-2-4-8-17)20(32)15-34-26-23-22(27-16-28-26)21-18-9-5-6-10-19(18)24(29-25(21)35-23)31-11-13-33-14-12-31/h2-4,7-8,16H,5-6,9-15H2,1H3
InChIKeyYMFRLELPAPDEHV-UHFFFAOYSA-N
MW505.67 g/mol
LogP4.71
Rot. Bonds5

About N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide

N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide (PubChem CID 1426857) has the molecular formula C26H27N5O2S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide
PubChem CID1426857
Molecular FormulaC26H27N5O2S2
Molecular Weight505.67 g/mol
Exact Mass505.16
IUPAC NameN-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)c1ccccc1
InChIInChI=1S/C26H27N5O2S2/c1-30(17-7-3-2-4-8-17)20(32)15-34-26-23-22(27-16-28-26)21-18-9-5-6-10-19(18)24(29-25(21)35-23)31-11-13-33-14-12-31/h2-4,7-8,16H,5-6,9-15H2,1H3
InChIKeyYMFRLELPAPDEHV-UHFFFAOYSA-N
XLogP4.71
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide (CID 1426857) is N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide is CN(C(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)c1ccccc1.
What is the InChIKey of N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is YMFRLELPAPDEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S2/c1-30(17-7-3-2-4-8-17)20(32)15-34-26-23-22(27-16-28-26)21-18-9-5-6-10-19(18)24(29-25(21)35-23)31-11-13-33-14-12-31/h2-4,7-8,16H,5-6,9-15H2,1H3.
What are the key properties of N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide?
N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 505.67 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1426857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).