(2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine

C12H18N4OS2 — CID 95901365

IUPAC(2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine
SMILESCCOc1nnc(CN[C@](C)(CC)c2nccs2)s1
InChIInChI=1S/C12H18N4OS2/c1-4-12(3,10-13-6-7-18-10)14-8-9-15-16-11(19-9)17-5-2/h6-7,14H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyJCMJKCMKRZAXGE-GFCCVEGCSA-N
MW298.44 g/mol
LogP2.81
Rot. Bonds7

About (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine

(2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine (PubChem CID 95901365) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine
PubChem CID95901365
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name(2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine
SMILESCCOc1nnc(CN[C@](C)(CC)c2nccs2)s1
InChIInChI=1S/C12H18N4OS2/c1-4-12(3,10-13-6-7-18-10)14-8-9-15-16-11(19-9)17-5-2/h6-7,14H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyJCMJKCMKRZAXGE-GFCCVEGCSA-N
XLogP2.81
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine?
The IUPAC name of (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine (CID 95901365) is (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine.
What is the SMILES notation for (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine?
The canonical SMILES for (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine is CCOc1nnc(CN[C@](C)(CC)c2nccs2)s1.
What is the InChIKey of (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine?
The InChIKey is JCMJKCMKRZAXGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-4-12(3,10-13-6-7-18-10)14-8-9-15-16-11(19-9)17-5-2/h6-7,14H,4-5,8H2,1-3H3/t12-/m1/s1.
What are the key properties of (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine?
(2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine has a molecular weight of 298.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)butan-2-amine is sourced from PubChem (CID 95901365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).