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

C22H23N7O2S2 — CID 71656366

IUPAC[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(=O)N2CCC(O)C2)s1
InChIInChI=1S/C22H23N7O2S2/c1-12(2)25-17-8-19(26-13-3-4-16-18(7-13)32-11-24-16)23-9-15(17)20-27-28-21(33-20)22(31)29-6-5-14(30)10-29/h3-4,7-9,11-12,14,30H,5-6,10H2,1-2H3,(H2,23,25,26)
InChIKeyHDXANJDUKAUXFF-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.98
Rot. Bonds6

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

[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 71656366) has the molecular formula C22H23N7O2S2 and a molecular weight of 481.61 g/mol. Its IUPAC name is [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID71656366
Molecular FormulaC22H23N7O2S2
Molecular Weight481.61 g/mol
Exact Mass481.14
IUPAC Name[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(=O)N2CCC(O)C2)s1
InChIInChI=1S/C22H23N7O2S2/c1-12(2)25-17-8-19(26-13-3-4-16-18(7-13)32-11-24-16)23-9-15(17)20-27-28-21(33-20)22(31)29-6-5-14(30)10-29/h3-4,7-9,11-12,14,30H,5-6,10H2,1-2H3,(H2,23,25,26)
InChIKeyHDXANJDUKAUXFF-UHFFFAOYSA-N
XLogP3.98
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 71656366) is [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(=O)N2CCC(O)C2)s1.
What is the InChIKey of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is HDXANJDUKAUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S2/c1-12(2)25-17-8-19(26-13-3-4-16-18(7-13)32-11-24-16)23-9-15(17)20-27-28-21(33-20)22(31)29-6-5-14(30)10-29/h3-4,7-9,11-12,14,30H,5-6,10H2,1-2H3,(H2,23,25,26).
What are the key properties of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 481.61 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 71656366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).