(2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine

C12H19N5OS — CID 95345435

IUPAC(2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCCOc1nnc(CN[C@@H](C)[C@H](C)n2cccn2)s1
InChIInChI=1S/C12H19N5OS/c1-4-18-12-16-15-11(19-12)8-13-9(2)10(3)17-7-5-6-14-17/h5-7,9-10,13H,4,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyFWSFXZKCYVJPJV-UWVGGRQHSA-N
MW281.39 g/mol
LogP1.87
Rot. Bonds7

About (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95345435) has the molecular formula C12H19N5OS and a molecular weight of 281.39 g/mol. Its IUPAC name is (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95345435
Molecular FormulaC12H19N5OS
Molecular Weight281.39 g/mol
Exact Mass281.13
IUPAC Name(2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCCOc1nnc(CN[C@@H](C)[C@H](C)n2cccn2)s1
InChIInChI=1S/C12H19N5OS/c1-4-18-12-16-15-11(19-12)8-13-9(2)10(3)17-7-5-6-14-17/h5-7,9-10,13H,4,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyFWSFXZKCYVJPJV-UWVGGRQHSA-N
XLogP1.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95345435) is (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is CCOc1nnc(CN[C@@H](C)[C@H](C)n2cccn2)s1.
What is the InChIKey of (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is FWSFXZKCYVJPJV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-4-18-12-16-15-11(19-12)8-13-9(2)10(3)17-7-5-6-14-17/h5-7,9-10,13H,4,8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 281.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95345435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).