N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

C18H24N4O2S2 — CID 1470613

IUPACN-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2C)s1
InChIInChI=1S/C18H24N4O2S2/c1-5-13(6-2)16(24)20-17-21-22-18(26-17)25-10-15(23)19-14-9-7-8-11(3)12(14)4/h7-9,13H,5-6,10H2,1-4H3,(H,19,23)(H,20,21,24)
InChIKeyYCZQBKZKUXCVPO-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.26
Rot. Bonds8

About N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (PubChem CID 1470613) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
PubChem CID1470613
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC NameN-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2C)s1
InChIInChI=1S/C18H24N4O2S2/c1-5-13(6-2)16(24)20-17-21-22-18(26-17)25-10-15(23)19-14-9-7-8-11(3)12(14)4/h7-9,13H,5-6,10H2,1-4H3,(H,19,23)(H,20,21,24)
InChIKeyYCZQBKZKUXCVPO-UHFFFAOYSA-N
XLogP4.26
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 40833537
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475779
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 56766131
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 56766170
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
N-(2-chloro-3-pyridinyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5026417
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (CID 1470613) is N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2C)s1.
What is the InChIKey of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The InChIKey is YCZQBKZKUXCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-5-13(6-2)16(24)20-17-21-22-18(26-17)25-10-15(23)19-14-9-7-8-11(3)12(14)4/h7-9,13H,5-6,10H2,1-4H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide has a molecular weight of 392.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 1470613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).