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

C24H25N7O3S2 — CID 71656671

IUPAC[5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1nnc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC2CCOCC2)s1)N1CC[C@H](O)C1
InChIInChI=1S/C24H25N7O3S2/c32-16-3-6-31(12-16)24(33)23-30-29-22(36-23)17-11-25-21(10-19(17)27-14-4-7-34-8-5-14)28-15-1-2-18-20(9-15)35-13-26-18/h1-2,9-11,13-14,16,32H,3-8,12H2,(H2,25,27,28)/t16-/m0/s1
InChIKeyAVZLYFBZBKOBFA-INIZCTEOSA-N
MW523.64 g/mol
LogP3.75
Rot. Bonds6

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

[5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 71656671) has the molecular formula C24H25N7O3S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID71656671
Molecular FormulaC24H25N7O3S2
Molecular Weight523.64 g/mol
Exact Mass523.15
IUPAC Name[5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1nnc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC2CCOCC2)s1)N1CC[C@H](O)C1
InChIInChI=1S/C24H25N7O3S2/c32-16-3-6-31(12-16)24(33)23-30-29-22(36-23)17-11-25-21(10-19(17)27-14-4-7-34-8-5-14)28-15-1-2-18-20(9-15)35-13-26-18/h1-2,9-11,13-14,16,32H,3-8,12H2,(H2,25,27,28)/t16-/m0/s1
InChIKeyAVZLYFBZBKOBFA-INIZCTEOSA-N
XLogP3.75
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 71656671) is [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1nnc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC2CCOCC2)s1)N1CC[C@H](O)C1.
What is the InChIKey of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is AVZLYFBZBKOBFA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N7O3S2/c32-16-3-6-31(12-16)24(33)23-30-29-22(36-23)17-11-25-21(10-19(17)27-14-4-7-34-8-5-14)28-15-1-2-18-20(9-15)35-13-26-18/h1-2,9-11,13-14,16,32H,3-8,12H2,(H2,25,27,28)/t16-/m0/s1.
What are the key properties of [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 523.64 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(1,3-benzothiazol-6-ylamino)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 71656671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).