5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide

C22H19N5O2S — CID 147500203

IUPAC5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)C23CC2(C3)c2cccnc21
InChIInChI=1S/C22H19N5O2S/c1-27-17-14(8-5-9-23-17)21-11-22(21,12-21)16(20(27)29)24-18(28)19-26-25-15(30-19)10-13-6-3-2-4-7-13/h2-9,16H,10-12H2,1H3,(H,24,28)/t16-,21?,22?/m1/s1
InChIKeyFHGKEVAJTNKYJA-NYYVNYEXSA-N
MW417.49 g/mol
LogP2.33
Rot. Bonds4

About 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide

5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 147500203) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID147500203
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)C23CC2(C3)c2cccnc21
InChIInChI=1S/C22H19N5O2S/c1-27-17-14(8-5-9-23-17)21-11-22(21,12-21)16(20(27)29)24-18(28)19-26-25-15(30-19)10-13-6-3-2-4-7-13/h2-9,16H,10-12H2,1H3,(H,24,28)/t16-,21?,22?/m1/s1
InChIKeyFHGKEVAJTNKYJA-NYYVNYEXSA-N
XLogP2.33
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-benzyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 130298933
5-benzyl-N-[(4S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134201663
5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134417614
5-benzyl-N-[(2R,4S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 130299344
5-benzyl-N-[(4S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134201741
5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548745
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 170720208
5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
CID 130299109
N-(4-ethylphenyl)-5-[(4-methyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
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N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 45215907
N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide
CID 176882642

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide (CID 147500203) is 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)C23CC2(C3)c2cccnc21.
What is the InChIKey of 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FHGKEVAJTNKYJA-NYYVNYEXSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-27-17-14(8-5-9-23-17)21-11-22(21,12-21)16(20(27)29)24-18(28)19-26-25-15(30-19)10-13-6-3-2-4-7-13/h2-9,16H,10-12H2,1H3,(H,24,28)/t16-,21?,22?/m1/s1.
What are the key properties of 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide?
5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 147500203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).