7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid

C12H18N4O4S2 — CID 166394237

IUPAC7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid
SMILESCNC(=O)CSc1nnc(NC(=O)CCCCCC(=O)O)s1
InChIInChI=1S/C12H18N4O4S2/c1-13-9(18)7-21-12-16-15-11(22-12)14-8(17)5-3-2-4-6-10(19)20/h2-7H2,1H3,(H,13,18)(H,19,20)(H,14,15,17)
InChIKeyVIMJKRIVOMNSPL-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.35
Rot. Bonds10

About 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid

7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid (PubChem CID 166394237) has the molecular formula C12H18N4O4S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid
PubChem CID166394237
Molecular FormulaC12H18N4O4S2
Molecular Weight346.43 g/mol
Exact Mass346.08
IUPAC Name7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid
SMILESCNC(=O)CSc1nnc(NC(=O)CCCCCC(=O)O)s1
InChIInChI=1S/C12H18N4O4S2/c1-13-9(18)7-21-12-16-15-11(22-12)14-8(17)5-3-2-4-6-10(19)20/h2-7H2,1H3,(H,13,18)(H,19,20)(H,14,15,17)
InChIKeyVIMJKRIVOMNSPL-UHFFFAOYSA-N
XLogP1.35
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)undec-10-enamide
CID 5128441
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375739
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284339
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 126477699
N-carbamoyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 110186338
N-[5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
CID 7410041

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid?
The IUPAC name of 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid (CID 166394237) is 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid?
The canonical SMILES for 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid is CNC(=O)CSc1nnc(NC(=O)CCCCCC(=O)O)s1.
What is the InChIKey of 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid?
The InChIKey is VIMJKRIVOMNSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S2/c1-13-9(18)7-21-12-16-15-11(22-12)14-8(17)5-3-2-4-6-10(19)20/h2-7H2,1H3,(H,13,18)(H,19,20)(H,14,15,17).
What are the key properties of 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid?
7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid has a molecular weight of 346.43 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 166394237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).