[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone

C22H23N7O2S — CID 66929578

IUPAC[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C22H23N7O2S/c23-21-26-22(27-29(21)20(30)15-3-8-18-19(13-15)32-14-24-18)25-16-4-6-17(7-5-16)31-12-11-28-9-1-2-10-28/h3-8,13-14H,1-2,9-12H2,(H3,23,25,26,27)
InChIKeyNPOGYEKLJFATEZ-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.38
Rot. Bonds7

About [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone

[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone (PubChem CID 66929578) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
PubChem CID66929578
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C22H23N7O2S/c23-21-26-22(27-29(21)20(30)15-3-8-18-19(13-15)32-14-24-18)25-16-4-6-17(7-5-16)31-12-11-28-9-1-2-10-28/h3-8,13-14H,1-2,9-12H2,(H3,23,25,26,27)
InChIKeyNPOGYEKLJFATEZ-UHFFFAOYSA-N
XLogP3.38
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone
CID 140564281
4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 58014921
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986245
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone
CID 158772855
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
CID 24986254
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone (CID 66929578) is [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1C(=O)c1ccc2ncsc2c1.
What is the InChIKey of [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The InChIKey is NPOGYEKLJFATEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c23-21-26-22(27-29(21)20(30)15-3-8-18-19(13-15)32-14-24-18)25-16-4-6-17(7-5-16)31-12-11-28-9-1-2-10-28/h3-8,13-14H,1-2,9-12H2,(H3,23,25,26,27).
What are the key properties of [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone?
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone has a molecular weight of 449.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 66929578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).