N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide

C21H20N4O2S — CID 56967136

IUPACN-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
SMILESCN1c2ccc(NC(=O)CS)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C21H20N4O2S/c1-24-17-7-6-12(22-18(26)11-28)10-15(17)21(27)25-9-8-14-13-4-2-3-5-16(13)23-19(14)20(24)25/h2-7,10,20,23,28H,8-9,11H2,1H3,(H,22,26)
InChIKeyFRSFVDNISHCVPI-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.18
Rot. Bonds2

About N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide

N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide (PubChem CID 56967136) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
PubChem CID56967136
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
SMILESCN1c2ccc(NC(=O)CS)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C21H20N4O2S/c1-24-17-7-6-12(22-18(26)11-28)10-15(17)21(27)25-9-8-14-13-4-2-3-5-16(13)23-19(14)20(24)25/h2-7,10,20,23,28H,8-9,11H2,1H3,(H,22,26)
InChIKeyFRSFVDNISHCVPI-UHFFFAOYSA-N
XLogP3.18
TPSA68.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide?
The IUPAC name of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide (CID 56967136) is N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide.
What is the SMILES notation for N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide?
The canonical SMILES for N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide is CN1c2ccc(NC(=O)CS)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21.
What is the InChIKey of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide?
The InChIKey is FRSFVDNISHCVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-24-17-7-6-12(22-18(26)11-28)10-15(17)21(27)25-9-8-14-13-4-2-3-5-16(13)23-19(14)20(24)25/h2-7,10,20,23,28H,8-9,11H2,1H3,(H,22,26).
What are the key properties of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide?
N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide has a molecular weight of 392.48 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide is sourced from PubChem (CID 56967136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).