N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide

C18H26N4O4S — CID 3685132

IUPACN-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide
SMILESC=CCOC1CC2C(=O)N3CCC(NC(=O)C4CSCN4)CC3C(=O)N2C1
InChIInChI=1S/C18H26N4O4S/c1-2-5-26-12-7-15-17(24)21-4-3-11(6-14(21)18(25)22(15)8-12)20-16(23)13-9-27-10-19-13/h2,11-15,19H,1,3-10H2,(H,20,23)
InChIKeyAJUVRWFPFALYCM-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.69
Rot. Bonds5

About N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide

N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3685132) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID3685132
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide
SMILESC=CCOC1CC2C(=O)N3CCC(NC(=O)C4CSCN4)CC3C(=O)N2C1
InChIInChI=1S/C18H26N4O4S/c1-2-5-26-12-7-15-17(24)21-4-3-11(6-14(21)18(25)22(15)8-12)20-16(23)13-9-27-10-19-13/h2,11-15,19H,1,3-10H2,(H,20,23)
InChIKeyAJUVRWFPFALYCM-UHFFFAOYSA-N
XLogP-0.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide (CID 3685132) is N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide is C=CCOC1CC2C(=O)N3CCC(NC(=O)C4CSCN4)CC3C(=O)N2C1.
What is the InChIKey of N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is AJUVRWFPFALYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-2-5-26-12-7-15-17(24)21-4-3-11(6-14(21)18(25)22(15)8-12)20-16(23)13-9-27-10-19-13/h2,11-15,19H,1,3-10H2,(H,20,23).
What are the key properties of N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide?
N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3685132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).