(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

C19H26Cl2N4O3S — CID 172910930

IUPAC(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
SMILESCOCCN(Cc1nccs1)C(=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C19H24N4O3S.2ClH/c1-26-6-5-22(12-17-21-4-7-27-17)18(24)15-2-3-16-14-8-13(9-20-10-14)11-23(16)19(15)25;;/h2-4,7,13-14,20H,5-6,8-12H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyNMSFXVBQRSUUBP-WICJZZOFSA-N
MW461.42 g/mol
LogP2.14
Rot. Bonds6

About (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (PubChem CID 172910930) has the molecular formula C19H26Cl2N4O3S and a molecular weight of 461.42 g/mol. Its IUPAC name is (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
PubChem CID172910930
Molecular FormulaC19H26Cl2N4O3S
Molecular Weight461.42 g/mol
Exact Mass460.11
IUPAC Name(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
SMILESCOCCN(Cc1nccs1)C(=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C19H24N4O3S.2ClH/c1-26-6-5-22(12-17-21-4-7-27-17)18(24)15-2-3-16-14-8-13(9-20-10-14)11-23(16)19(15)25;;/h2-4,7,13-14,20H,5-6,8-12H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyNMSFXVBQRSUUBP-WICJZZOFSA-N
XLogP2.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912288
(1R,9S)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911037
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175646414
(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172657989
(1R,9S)-6-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172911258
N-(2-methoxyethyl)-2-[(2S)-1-methyl-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 95715933
(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172660617
(1R,9S)-6-oxo-N-(2-pyridin-2-ylsulfanylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663336
(1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897223
(6S)-N-(2-methoxyethyl)-2-methyl-3-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 126423085
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 166619081

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The IUPAC name of (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (CID 172910930) is (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The canonical SMILES for (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is COCCN(Cc1nccs1)C(=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl.
What is the InChIKey of (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The InChIKey is NMSFXVBQRSUUBP-WICJZZOFSA-N. The full InChI is InChI=1S/C19H24N4O3S.2ClH/c1-26-6-5-22(12-17-21-4-7-27-17)18(24)15-2-3-16-14-8-13(9-20-10-14)11-23(16)19(15)25;;/h2-4,7,13-14,20H,5-6,8-12H2,1H3;2*1H/t13-,14+;;/m0../s1.
What are the key properties of (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride has a molecular weight of 461.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is sourced from PubChem (CID 172910930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).