N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide

C22H25N3O3S — CID 18397875

IUPACN-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-10-28-18-8-6-16(7-9-18)21(27)23-22(29)24-12-15-11-17(14-24)19-4-3-5-20(26)25(19)13-15/h3-9,15,17H,2,10-14H2,1H3,(H,23,27,29)/t15-,17+/m1/s1
InChIKeyVTQZLOQHRKROSM-WBVHZDCISA-N
MW411.53 g/mol
LogP2.77
Rot. Bonds4

About N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide

N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide (PubChem CID 18397875) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide
PubChem CID18397875
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-10-28-18-8-6-16(7-9-18)21(27)23-22(29)24-12-15-11-17(14-24)19-4-3-5-20(26)25(19)13-15/h3-9,15,17H,2,10-14H2,1H3,(H,23,27,29)/t15-,17+/m1/s1
InChIKeyVTQZLOQHRKROSM-WBVHZDCISA-N
XLogP2.77
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 44821173
(1S,9S)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064298
N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)pyridine-3-carboxamide
CID 3777205
N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
CID 163073480
N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
CID 6568035
[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129057
4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide
CID 3436528
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide
CID 6568016
4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 163074785
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 56697873

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide?
The IUPAC name of N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide (CID 18397875) is N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide?
The InChIKey is VTQZLOQHRKROSM-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-10-28-18-8-6-16(7-9-18)21(27)23-22(29)24-12-15-11-17(14-24)19-4-3-5-20(26)25(19)13-15/h3-9,15,17H,2,10-14H2,1H3,(H,23,27,29)/t15-,17+/m1/s1.
What are the key properties of N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide?
N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide has a molecular weight of 411.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide is sourced from PubChem (CID 18397875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).