2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid

C14H16N4O2S — CID 154771477

IUPAC2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(c2nnc(-c3ccccn3)s2)C[C@H]1CC(=O)O
InChIInChI=1S/C14H16N4O2S/c1-9-7-18(8-10(9)6-12(19)20)14-17-16-13(21-14)11-4-2-3-5-15-11/h2-5,9-10H,6-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyBBJAMDHPGNBGMF-NXEZZACHSA-N
MW304.38 g/mol
LogP2.15
Rot. Bonds4

About 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid

2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 154771477) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid
PubChem CID154771477
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(c2nnc(-c3ccccn3)s2)C[C@H]1CC(=O)O
InChIInChI=1S/C14H16N4O2S/c1-9-7-18(8-10(9)6-12(19)20)14-17-16-13(21-14)11-4-2-3-5-15-11/h2-5,9-10H,6-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyBBJAMDHPGNBGMF-NXEZZACHSA-N
XLogP2.15
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid (CID 154771477) is 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid is C[C@@H]1CN(c2nnc(-c3ccccn3)s2)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is BBJAMDHPGNBGMF-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9-7-18(8-10(9)6-12(19)20)14-17-16-13(21-14)11-4-2-3-5-15-11/h2-5,9-10H,6-8H2,1H3,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid?
2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 304.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-methyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 154771477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).