2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol

C18H22F2N2O3S — CID 71088953

IUPAC2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol
SMILESCc1ncc(C(NC(CO)CC(C)C)c2cccc3c2OC(F)(F)O3)s1
InChIInChI=1S/C18H22F2N2O3S/c1-10(2)7-12(9-23)22-16(15-8-21-11(3)26-15)13-5-4-6-14-17(13)25-18(19,20)24-14/h4-6,8,10,12,16,22-23H,7,9H2,1-3H3
InChIKeyIYSKACSAXKIOSZ-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.86
Rot. Bonds7

About 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol

2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol (PubChem CID 71088953) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol
PubChem CID71088953
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Name2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol
SMILESCc1ncc(C(NC(CO)CC(C)C)c2cccc3c2OC(F)(F)O3)s1
InChIInChI=1S/C18H22F2N2O3S/c1-10(2)7-12(9-23)22-16(15-8-21-11(3)26-15)13-5-4-6-14-17(13)25-18(19,20)24-14/h4-6,8,10,12,16,22-23H,7,9H2,1-3H3
InChIKeyIYSKACSAXKIOSZ-UHFFFAOYSA-N
XLogP3.86
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol (CID 71088953) is 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol is Cc1ncc(C(NC(CO)CC(C)C)c2cccc3c2OC(F)(F)O3)s1.
What is the InChIKey of 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol?
The InChIKey is IYSKACSAXKIOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-10(2)7-12(9-23)22-16(15-8-21-11(3)26-15)13-5-4-6-14-17(13)25-18(19,20)24-14/h4-6,8,10,12,16,22-23H,7,9H2,1-3H3.
What are the key properties of 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol?
2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol has a molecular weight of 384.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-1,3-benzodioxol-4-yl)-(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 71088953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).