(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide

C15H18N4O3S2 — CID 7399813

IUPAC(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCOc1ccccc1Nc1nnc(S[C@@H](C(C)=O)C(=O)N(C)C)s1
InChIInChI=1S/C15H18N4O3S2/c1-9(20)12(13(21)19(2)3)23-15-18-17-14(24-15)16-10-7-5-6-8-11(10)22-4/h5-8,12H,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyBUFHFBNKVLZRKL-LBPRGKRZSA-N
MW366.47 g/mol
LogP2.43
Rot. Bonds7

About (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide

(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide (PubChem CID 7399813) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
PubChem CID7399813
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCOc1ccccc1Nc1nnc(S[C@@H](C(C)=O)C(=O)N(C)C)s1
InChIInChI=1S/C15H18N4O3S2/c1-9(20)12(13(21)19(2)3)23-15-18-17-14(24-15)16-10-7-5-6-8-11(10)22-4/h5-8,12H,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyBUFHFBNKVLZRKL-LBPRGKRZSA-N
XLogP2.43
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764
(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2611346
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220836
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7857462
(2R)-N-(2-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220790
(2R)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 31019494
(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9220727
2-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 18091072
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46618501
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7857448
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide (CID 7399813) is (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide is COc1ccccc1Nc1nnc(S[C@@H](C(C)=O)C(=O)N(C)C)s1.
What is the InChIKey of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The InChIKey is BUFHFBNKVLZRKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-9(20)12(13(21)19(2)3)23-15-18-17-14(24-15)16-10-7-5-6-8-11(10)22-4/h5-8,12H,1-4H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide has a molecular weight of 366.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 7399813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).