(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide

C14H18N4O3S — CID 129307340

IUPAC(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1C2C(=O)NCCC
InChIInChI=1S/C14H18N4O3S/c1-3-5-15-13(19)11-10-12(22-8-16-10)9-7-17(11)14(20)18(9)21-6-4-2/h4,8-9,11H,2-3,5-7H2,1H3,(H,15,19)/t9-,11?/m0/s1
InChIKeyBCSUNSXLVFBTEI-FTNKSUMCSA-N
MW322.39 g/mol
LogP1.62
Rot. Bonds6

About (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide

(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide (PubChem CID 129307340) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide.

Molecular Properties

Compound Name(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
PubChem CID129307340
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1C2C(=O)NCCC
InChIInChI=1S/C14H18N4O3S/c1-3-5-15-13(19)11-10-12(22-8-16-10)9-7-17(11)14(20)18(9)21-6-4-2/h4,8-9,11H,2-3,5-7H2,1H3,(H,15,19)/t9-,11?/m0/s1
InChIKeyBCSUNSXLVFBTEI-FTNKSUMCSA-N
XLogP1.62
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The IUPAC name of (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide (CID 129307340) is (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide.
What is the SMILES notation for (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The canonical SMILES for (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide is C=CCON1C(=O)N2C[C@H]1c1scnc1C2C(=O)NCCC.
What is the InChIKey of (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The InChIKey is BCSUNSXLVFBTEI-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-5-15-13(19)11-10-12(22-8-16-10)9-7-17(11)14(20)18(9)21-6-4-2/h4,8-9,11H,2-3,5-7H2,1H3,(H,15,19)/t9-,11?/m0/s1.
What are the key properties of (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide is sourced from PubChem (CID 129307340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).