2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone

C23H24N4O3S — CID 95832617

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C23H24N4O3S/c1-14-10-17(26-23-24-13-15(2)31-23)12-18(25-14)19-4-3-7-27(19)22(28)16-5-6-20-21(11-16)30-9-8-29-20/h5-6,10-13,19H,3-4,7-9H2,1-2H3,(H,24,25,26)/t19-/m1/s1
InChIKeyWKNUSTPZKBEVCK-LJQANCHMSA-N
MW436.54 g/mol
LogP4.65
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 95832617) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID95832617
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C23H24N4O3S/c1-14-10-17(26-23-24-13-15(2)31-23)12-18(25-14)19-4-3-7-27(19)22(28)16-5-6-20-21(11-16)30-9-8-29-20/h5-6,10-13,19H,3-4,7-9H2,1-2H3,(H,24,25,26)/t19-/m1/s1
InChIKeyWKNUSTPZKBEVCK-LJQANCHMSA-N
XLogP4.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95832737
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95835106
2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832743
(2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95832735
1-[(2S)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 95832856
1-[2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110262904
5-methyl-N-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine
CID 110262807
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124988539
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-(pyridin-2-ylamino)-2-pyridinyl]morpholin-4-yl]methanone
CID 124952717
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978320
1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124976475

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 95832617) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone is Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is WKNUSTPZKBEVCK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-14-10-17(26-23-24-13-15(2)31-23)12-18(25-14)19-4-3-7-27(19)22(28)16-5-6-20-21(11-16)30-9-8-29-20/h5-6,10-13,19H,3-4,7-9H2,1-2H3,(H,24,25,26)/t19-/m1/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 436.54 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95832617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).