[4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C22H29N3O3S — CID 126496426

IUPAC[4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCCC(C)CC1CCCC1Nc1nc(N)c(C(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H29N3O3S/c1-3-13(2)11-14-5-4-6-16(14)24-22-25-21(23)20(29-22)19(26)15-7-8-17-18(12-15)28-10-9-27-17/h7-8,12-14,16H,3-6,9-11,23H2,1-2H3,(H,24,25)
InChIKeyLLBFMYXCURKPBU-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.74
Rot. Bonds7

About [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 126496426) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID126496426
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCCC(C)CC1CCCC1Nc1nc(N)c(C(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H29N3O3S/c1-3-13(2)11-14-5-4-6-16(14)24-22-25-21(23)20(29-22)19(26)15-7-8-17-18(12-15)28-10-9-27-17/h7-8,12-14,16H,3-6,9-11,23H2,1-2H3,(H,24,25)
InChIKeyLLBFMYXCURKPBU-UHFFFAOYSA-N
XLogP4.74
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 126496426) is [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is CCC(C)CC1CCCC1Nc1nc(N)c(C(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is LLBFMYXCURKPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-13(2)11-14-5-4-6-16(14)24-22-25-21(23)20(29-22)19(26)15-7-8-17-18(12-15)28-10-9-27-17/h7-8,12-14,16H,3-6,9-11,23H2,1-2H3,(H,24,25).
What are the key properties of [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 415.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[2-(2-methylbutyl)cyclopentyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 126496426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).