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

C8H14N4O4S3 — CID 106339455

IUPAC2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCS(=O)(=O)NCCCNc1nnc(SCC(=O)O)s1
InChIInChI=1S/C8H14N4O4S3/c1-19(15,16)10-4-2-3-9-7-11-12-8(18-7)17-5-6(13)14/h10H,2-5H2,1H3,(H,9,11)(H,13,14)
InChIKeyIKOLTCJSWXJJNB-UHFFFAOYSA-N
MW326.43 g/mol
LogP0.07
Rot. Bonds9

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

2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 106339455) has the molecular formula C8H14N4O4S3 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID106339455
Molecular FormulaC8H14N4O4S3
Molecular Weight326.43 g/mol
Exact Mass326.02
IUPAC Name2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCS(=O)(=O)NCCCNc1nnc(SCC(=O)O)s1
InChIInChI=1S/C8H14N4O4S3/c1-19(15,16)10-4-2-3-9-7-11-12-8(18-7)17-5-6(13)14/h10H,2-5H2,1H3,(H,9,11)(H,13,14)
InChIKeyIKOLTCJSWXJJNB-UHFFFAOYSA-N
XLogP0.07
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114805790
2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64643610
2-[[5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62844514
2-[[5-[2-(1,3-thiazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63831920
N-[2-[5-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55448454
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106097451
2-[[5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284550
N-[3-(methanesulfonamido)propyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 106342390
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 106339455) is 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CS(=O)(=O)NCCCNc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is IKOLTCJSWXJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S3/c1-19(15,16)10-4-2-3-9-7-11-12-8(18-7)17-5-6(13)14/h10H,2-5H2,1H3,(H,9,11)(H,13,14).
What are the key properties of 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 326.43 g/mol, XLogP of 0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106339455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).