2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C10H10N4O2S2 — CID 29064372

IUPAC2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCc2ccncc2)s1
InChIInChI=1S/C10H10N4O2S2/c15-8(16)6-17-10-14-13-9(18-10)12-5-7-1-3-11-4-2-7/h1-4H,5-6H2,(H,12,13)(H,15,16)
InChIKeyRRHAFENCVRLOCS-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.72
Rot. Bonds6

About 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 29064372) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID29064372
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Name2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCc2ccncc2)s1
InChIInChI=1S/C10H10N4O2S2/c15-8(16)6-17-10-14-13-9(18-10)12-5-7-1-3-11-4-2-7/h1-4H,5-6H2,(H,12,13)(H,15,16)
InChIKeyRRHAFENCVRLOCS-UHFFFAOYSA-N
XLogP1.72
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
2-[[5-(1,3-thiazol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 54964542
2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63295889
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 30989026

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 29064372) is 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NCc2ccncc2)s1.
What is the InChIKey of 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is RRHAFENCVRLOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c15-8(16)6-17-10-14-13-9(18-10)12-5-7-1-3-11-4-2-7/h1-4H,5-6H2,(H,12,13)(H,15,16).
What are the key properties of 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 282.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29064372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).