(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide

C24H23N5O4S — CID 68927731

IUPAC(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide
SMILESNC(=O)C1c2sc(C(=O)NCCc3ccncc3)cc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C24H23N5O4S/c25-22(30)20-21-17(12-19(34-21)23(31)27-11-8-15-6-9-26-10-7-15)18-13-28(20)24(32)29(18)33-14-16-4-2-1-3-5-16/h1-7,9-10,12,18,20H,8,11,13-14H2,(H2,25,30)(H,27,31)/t18-,20?/m1/s1
InChIKeyMXWAPXQVFIAWCC-QSVWIEALSA-N
MW477.55 g/mol
LogP2.57
Rot. Bonds8

About (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide

(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide (PubChem CID 68927731) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide.

Molecular Properties

Compound Name(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide
PubChem CID68927731
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide
SMILESNC(=O)C1c2sc(C(=O)NCCc3ccncc3)cc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C24H23N5O4S/c25-22(30)20-21-17(12-19(34-21)23(31)27-11-8-15-6-9-26-10-7-15)18-13-28(20)24(32)29(18)33-14-16-4-2-1-3-5-16/h1-7,9-10,12,18,20H,8,11,13-14H2,(H2,25,30)(H,27,31)/t18-,20?/m1/s1
InChIKeyMXWAPXQVFIAWCC-QSVWIEALSA-N
XLogP2.57
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide?
The IUPAC name of (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide (CID 68927731) is (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide.
What is the SMILES notation for (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide?
The canonical SMILES for (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide is NC(=O)C1c2sc(C(=O)NCCc3ccncc3)cc2[C@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide?
The InChIKey is MXWAPXQVFIAWCC-QSVWIEALSA-N. The full InChI is InChI=1S/C24H23N5O4S/c25-22(30)20-21-17(12-19(34-21)23(31)27-11-8-15-6-9-26-10-7-15)18-13-28(20)24(32)29(18)33-14-16-4-2-1-3-5-16/h1-7,9-10,12,18,20H,8,11,13-14H2,(H2,25,30)(H,27,31)/t18-,20?/m1/s1.
What are the key properties of (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide?
(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide has a molecular weight of 477.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide is sourced from PubChem (CID 68927731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).