12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide

C21H23N5O2S — CID 58256643

IUPAC12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C(=O)Nc3ccccc3)nn1C(C)C)CCC2
InChIInChI=1S/C21H23N5O2S/c1-12(2)26-18-15(17(25-26)20(28)23-14-8-5-4-6-9-14)10-7-11-16-19(18)29-21(24-16)22-13(3)27/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,23,28)(H,22,24,27)
InChIKeyJYMSHFYIDGKXDJ-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.29
Rot. Bonds4

About 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide

12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide (PubChem CID 58256643) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
PubChem CID58256643
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C(=O)Nc3ccccc3)nn1C(C)C)CCC2
InChIInChI=1S/C21H23N5O2S/c1-12(2)26-18-15(17(25-26)20(28)23-14-8-5-4-6-9-14)10-7-11-16-19(18)29-21(24-16)22-13(3)27/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,23,28)(H,22,24,27)
InChIKeyJYMSHFYIDGKXDJ-UHFFFAOYSA-N
XLogP4.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
The IUPAC name of 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide (CID 58256643) is 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide.
What is the SMILES notation for 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
The canonical SMILES for 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide is CC(=O)Nc1nc2c(s1)-c1c(c(C(=O)Nc3ccccc3)nn1C(C)C)CCC2.
What is the InChIKey of 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
The InChIKey is JYMSHFYIDGKXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12(2)26-18-15(17(25-26)20(28)23-14-8-5-4-6-9-14)10-7-11-16-19(18)29-21(24-16)22-13(3)27/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,23,28)(H,22,24,27).
What are the key properties of 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide is sourced from PubChem (CID 58256643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).