N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide

C14H11N5O2S2 — CID 72719992

IUPACN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccc2nsnc2c1
InChIInChI=1S/C14H11N5O2S2/c20-12(7-3-4-8-10(6-7)19-23-18-8)17-14-16-9-2-1-5-15-13(21)11(9)22-14/h3-4,6H,1-2,5H2,(H,15,21)(H,16,17,20)
InChIKeyAIKZJYVAYAHEJX-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.08
Rot. Bonds2

About N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide

N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 72719992) has the molecular formula C14H11N5O2S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID72719992
Molecular FormulaC14H11N5O2S2
Molecular Weight345.41 g/mol
Exact Mass345.04
IUPAC NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccc2nsnc2c1
InChIInChI=1S/C14H11N5O2S2/c20-12(7-3-4-8-10(6-7)19-23-18-8)17-14-16-9-2-1-5-15-13(21)11(9)22-14/h3-4,6H,1-2,5H2,(H,15,21)(H,16,17,20)
InChIKeyAIKZJYVAYAHEJX-UHFFFAOYSA-N
XLogP2.08
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2,1,3-benzoselenadiazole-5-carboxamide
CID 145986372
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide
CID 68322664
N-(5-(benzo[c][1,2,5]thiadiazole-5-carbonyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)cyclopropanecarboxamide
CID 56765051
N-(5-(methylsulfonyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71788260
N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71802106
2-(1-methyl-1H-indol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-4H-thiazolo[5,4-c]azepin-2-yl)acetamide
CID 72719966
N-((1-(benzo[d]thiazol-2-yl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 73167638
N-[4-(Carbamoylmethyl)-1,3-thiazol-2-YL]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
CID 46977759
N-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3H-benzimidazol-5-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 121580585
N-(5-carbamoyl-1-propylbenzimidazol-2-yl)-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 153622708
US20240051952, Example 5
CID 155083765
[(3R)-3-aminopiperidin-1-yl]-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1-methylbenzimidazol-5-yl]methanone
CID 156528929

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide (CID 72719992) is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccc2nsnc2c1.
What is the InChIKey of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is AIKZJYVAYAHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S2/c20-12(7-3-4-8-10(6-7)19-23-18-8)17-14-16-9-2-1-5-15-13(21)11(9)22-14/h3-4,6H,1-2,5H2,(H,15,21)(H,16,17,20).
What are the key properties of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 72719992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).