7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C17H14N6O3S — CID 18821910

IUPAC7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)Nc2nccs2)cc2c(=O)n3ccccc3nc2n1CCO
InChIInChI=1S/C17H14N6O3S/c18-13-10(15(25)21-17-19-4-8-27-17)9-11-14(23(13)6-7-24)20-12-3-1-2-5-22(12)16(11)26/h1-5,8-9,18,24H,6-7H2,(H,19,21,25)/b18-13+
InChIKeyHVAJZTHOOVGGLL-QGOAFFKASA-N
MW382.41 g/mol
LogP0.83
Rot. Bonds4

About 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18821910) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID18821910
Molecular FormulaC17H14N6O3S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Name7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)Nc2nccs2)cc2c(=O)n3ccccc3nc2n1CCO
InChIInChI=1S/C17H14N6O3S/c18-13-10(15(25)21-17-19-4-8-27-17)9-11-14(23(13)6-7-24)20-12-3-1-2-5-22(12)16(11)26/h1-5,8-9,18,24H,6-7H2,(H,19,21,25)/b18-13+
InChIKeyHVAJZTHOOVGGLL-QGOAFFKASA-N
XLogP0.83
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(2-hydroxyethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 906153
6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822019
N-ethyl-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5065713
N-(furan-2-ylmethyl)-7-(2-hydroxyethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3720695
7-(2-hydroxyethyl)-6-imino-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18821916
7-hexyl-6-imino-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3368681
7-(3-hydroxypropyl)-6-imino-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4070952
6-imino-2-oxo-N-[(1S)-1-phenylethyl]-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077512
6-imino-2-oxo-N-(1-phenylethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151369
7-butyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98149019
N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3152452
7-ethyl-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077484

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18821910) is 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)Nc2nccs2)cc2c(=O)n3ccccc3nc2n1CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is HVAJZTHOOVGGLL-QGOAFFKASA-N. The full InChI is InChI=1S/C17H14N6O3S/c18-13-10(15(25)21-17-19-4-8-27-17)9-11-14(23(13)6-7-24)20-12-3-1-2-5-22(12)16(11)26/h1-5,8-9,18,24H,6-7H2,(H,19,21,25)/b18-13+.
What are the key properties of 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-6-imino-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18821910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).