(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C19H19N5O2S2 — CID 172670145

IUPAC(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCc1ccsc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nncs2)C1
InChIInChI=1S/C19H19N5O2S2/c25-17(20-6-12-3-4-27-10-12)15-1-2-16-14-5-13(8-24(16)18(15)26)7-23(9-14)19-22-21-11-28-19/h1-4,10-11,13-14H,5-9H2,(H,20,25)/t13-,14+/m0/s1
InChIKeyDXRFLNNJBPFQMC-UONOGXRCSA-N
MW413.53 g/mol
LogP2.32
Rot. Bonds4

About (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172670145) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID172670145
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCc1ccsc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nncs2)C1
InChIInChI=1S/C19H19N5O2S2/c25-17(20-6-12-3-4-27-10-12)15-1-2-16-14-5-13(8-24(16)18(15)26)7-23(9-14)19-22-21-11-28-19/h1-4,10-11,13-14H,5-9H2,(H,20,25)/t13-,14+/m0/s1
InChIKeyDXRFLNNJBPFQMC-UONOGXRCSA-N
XLogP2.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645768
(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669857
(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504863
(1R,9S)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641951
(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643841
(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-11-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641576
(1R,9S)-6-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172674390
(1R,9S)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-11-cyclobutyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172672598
(1R,9S)-6-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172655924
(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172670145) is (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCc1ccsc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nncs2)C1.
What is the InChIKey of (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is DXRFLNNJBPFQMC-UONOGXRCSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c25-17(20-6-12-3-4-27-10-12)15-1-2-16-14-5-13(8-24(16)18(15)26)7-23(9-14)19-22-21-11-28-19/h1-4,10-11,13-14H,5-9H2,(H,20,25)/t13-,14+/m0/s1.
What are the key properties of (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172670145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).