5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C17H16N6O2S — CID 129290426

IUPAC5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CSc2cccn2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C17H16N6O2S/c24-16-12(10-26-14-7-4-8-23(14)22-16)18-17(25)15-19-13(20-21-15)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,18,25)(H,22,24)(H,19,20,21)/t12-/m0/s1
InChIKeyGKXLEPFFFFZASE-LBPRGKRZSA-N
MW368.42 g/mol
LogP1.17
Rot. Bonds4

About 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 129290426) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID129290426
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CSc2cccn2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C17H16N6O2S/c24-16-12(10-26-14-7-4-8-23(14)22-16)18-17(25)15-19-13(20-21-15)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,18,25)(H,22,24)(H,19,20,21)/t12-/m0/s1
InChIKeyGKXLEPFFFFZASE-LBPRGKRZSA-N
XLogP1.17
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide
CID 162696685
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426
5-benzyl-N-[(3R)-8-(dimethylamino)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952424
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
5-benzyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 90345429
5-benzyl-N-[(3R)-8-(cyclopentylamino)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951994
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 129290419
5-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 157424635
5-benzyl-N-[(3R)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 158241509
5-benzyl-N-(2-oxo-3,4,5,6-tetrahydro-1H-indeno[1,2-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 159590976
5-benzyl-N-[(6R)-2,4-dimethyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]azepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134255325

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 129290426) is 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CSc2cccn2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is GKXLEPFFFFZASE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N6O2S/c24-16-12(10-26-14-7-4-8-23(14)22-16)18-17(25)15-19-13(20-21-15)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,18,25)(H,22,24)(H,19,20,21)/t12-/m0/s1.
What are the key properties of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 368.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-pyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129290426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).