[5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C21H22N8O2S2 — CID 71660462

IUPAC[5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1
InChIInChI=1S/C21H22N8O2S2/c1-11(2)23-16-8-18(24-12-3-4-15-17(7-12)28-33-27-15)22-9-14(16)19-25-26-20(32-19)21(31)29-6-5-13(30)10-29/h3-4,7-9,11,13,30H,5-6,10H2,1-2H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyJSADXPHJQCCHLN-CYBMUJFWSA-N
MW482.60 g/mol
LogP3.38
Rot. Bonds6

About [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 71660462) has the molecular formula C21H22N8O2S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID71660462
Molecular FormulaC21H22N8O2S2
Molecular Weight482.60 g/mol
Exact Mass482.13
IUPAC Name[5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1
InChIInChI=1S/C21H22N8O2S2/c1-11(2)23-16-8-18(24-12-3-4-15-17(7-12)28-33-27-15)22-9-14(16)19-25-26-20(32-19)21(31)29-6-5-13(30)10-29/h3-4,7-9,11,13,30H,5-6,10H2,1-2H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyJSADXPHJQCCHLN-CYBMUJFWSA-N
XLogP3.38
TPSA129.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 71660462) is [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1.
What is the InChIKey of [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is JSADXPHJQCCHLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N8O2S2/c1-11(2)23-16-8-18(24-12-3-4-15-17(7-12)28-33-27-15)22-9-14(16)19-25-26-20(32-19)21(31)29-6-5-13(30)10-29/h3-4,7-9,11,13,30H,5-6,10H2,1-2H3,(H2,22,23,24)/t13-/m1/s1.
What are the key properties of [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 482.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 71660462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).