(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C17H17N5OS2 — CID 95129561

IUPAC(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESO=C1C[C@H](c2cccc3nsnc23)c2sc(N3CCCC3)nc2CN1
InChIInChI=1S/C17H17N5OS2/c23-14-8-11(10-4-3-5-12-15(10)21-25-20-12)16-13(9-18-14)19-17(24-16)22-6-1-2-7-22/h3-5,11H,1-2,6-9H2,(H,18,23)/t11-/m1/s1
InChIKeyXNGWOSPORCUJGQ-LLVKDONJSA-N
MW371.49 g/mol
LogP2.90
Rot. Bonds2

About (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95129561) has the molecular formula C17H17N5OS2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95129561
Molecular FormulaC17H17N5OS2
Molecular Weight371.49 g/mol
Exact Mass371.09
IUPAC Name(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESO=C1C[C@H](c2cccc3nsnc23)c2sc(N3CCCC3)nc2CN1
InChIInChI=1S/C17H17N5OS2/c23-14-8-11(10-4-3-5-12-15(10)21-25-20-12)16-13(9-18-14)19-17(24-16)22-6-1-2-7-22/h3-5,11H,1-2,6-9H2,(H,18,23)/t11-/m1/s1
InChIKeyXNGWOSPORCUJGQ-LLVKDONJSA-N
XLogP2.90
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50967171
(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95148488
methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate
CID 95128892
(8S)-8-(2-ethyl-1,2,4-triazol-3-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95135454
(4R)-4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737748
(4S)-4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737749
(9R)-9-(2,1,3-benzothiadiazol-4-yl)-4-ethyl-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione
CID 95144264
(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95127235
(7S)-2-piperidin-1-yl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51720534
N-[(4R)-4-(2,1,3-benzothiadiazol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]butanamide
CID 95147744
(8R)-2-amino-8-dibenzofuran-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123446
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95129561) is (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is O=C1C[C@H](c2cccc3nsnc23)c2sc(N3CCCC3)nc2CN1.
What is the InChIKey of (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is XNGWOSPORCUJGQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N5OS2/c23-14-8-11(10-4-3-5-12-15(10)21-25-20-12)16-13(9-18-14)19-17(24-16)22-6-1-2-7-22/h3-5,11H,1-2,6-9H2,(H,18,23)/t11-/m1/s1.
What are the key properties of (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 371.49 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95129561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).