10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C18H21N5O5S — CID 142400167

IUPAC10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCN(C)C(=O)C1c2c(c(COc3ccccc3)nn2C)C2CN1C(=O)N2OSO
InChIInChI=1S/C18H21N5O5S/c1-20(2)17(24)16-15-14(13-9-22(16)18(25)23(13)28-29-26)12(19-21(15)3)10-27-11-7-5-4-6-8-11/h4-8,13,16,26H,9-10H2,1-3H3
InChIKeyXCQLCVCHJQTVNI-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.97
Rot. Bonds6

About 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 142400167) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID142400167
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCN(C)C(=O)C1c2c(c(COc3ccccc3)nn2C)C2CN1C(=O)N2OSO
InChIInChI=1S/C18H21N5O5S/c1-20(2)17(24)16-15-14(13-9-22(16)18(25)23(13)28-29-26)12(19-21(15)3)10-27-11-7-5-4-6-8-11/h4-8,13,16,26H,9-10H2,1-3H3
InChIKeyXCQLCVCHJQTVNI-UHFFFAOYSA-N
XLogP1.97
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 142400167) is 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is CN(C)C(=O)C1c2c(c(COc3ccccc3)nn2C)C2CN1C(=O)N2OSO.
What is the InChIKey of 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is XCQLCVCHJQTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-20(2)17(24)16-15-14(13-9-22(16)18(25)23(13)28-29-26)12(19-21(15)3)10-27-11-7-5-4-6-8-11/h4-8,13,16,26H,9-10H2,1-3H3.
What are the key properties of 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 142400167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).