[5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

C27H22N6OS — CID 177083569

IUPAC[5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(c1ccc(-c2ccc3nccc(Nc4ccc5scnc5c4)c3c2)cn1)N1CC2(CNC2)C1
InChIInChI=1S/C27H22N6OS/c34-26(33-14-27(15-33)12-28-13-27)23-5-2-18(11-30-23)17-1-4-21-20(9-17)22(7-8-29-21)32-19-3-6-25-24(10-19)31-16-35-25/h1-11,16,28H,12-15H2,(H,29,32)
InChIKeyLAINDLSEFXSJGR-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.70
Rot. Bonds4

About [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

[5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 177083569) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name[5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
PubChem CID177083569
Molecular FormulaC27H22N6OS
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name[5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(c1ccc(-c2ccc3nccc(Nc4ccc5scnc5c4)c3c2)cn1)N1CC2(CNC2)C1
InChIInChI=1S/C27H22N6OS/c34-26(33-14-27(15-33)12-28-13-27)23-5-2-18(11-30-23)17-1-4-21-20(9-17)22(7-8-29-21)32-19-3-6-25-24(10-19)31-16-35-25/h1-11,16,28H,12-15H2,(H,29,32)
InChIKeyLAINDLSEFXSJGR-UHFFFAOYSA-N
XLogP4.70
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
2-amino-2-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonylacetamide
CID 71269681
prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate
CID 89418662
N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 71269582
N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123272248
N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123896802
(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 118339845
tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 154942293
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970
N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 158727856
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357

Frequently Asked Questions

What is the IUPAC name of [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 177083569) is [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is O=C(c1ccc(-c2ccc3nccc(Nc4ccc5scnc5c4)c3c2)cn1)N1CC2(CNC2)C1.
What is the InChIKey of [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is LAINDLSEFXSJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS/c34-26(33-14-27(15-33)12-28-13-27)23-5-2-18(11-30-23)17-1-4-21-20(9-17)22(7-8-29-21)32-19-3-6-25-24(10-19)31-16-35-25/h1-11,16,28H,12-15H2,(H,29,32).
What are the key properties of [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
[5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 478.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]-2-pyridinyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 177083569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).