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

C14H24N4O2S2 — CID 1470506

IUPACN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1
InChIInChI=1S/C14H24N4O2S2/c1-6-9(7-2)11(20)15-12-17-18-13(22-12)21-8-10(19)16-14(3,4)5/h9H,6-8H2,1-5H3,(H,16,19)(H,15,17,20)
InChIKeyNPDVCFIIAFWBHK-UHFFFAOYSA-N
MW344.51 g/mol
LogP2.92
Rot. Bonds7

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

N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (PubChem CID 1470506) has the molecular formula C14H24N4O2S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
PubChem CID1470506
Molecular FormulaC14H24N4O2S2
Molecular Weight344.51 g/mol
Exact Mass344.13
IUPAC NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1
InChIInChI=1S/C14H24N4O2S2/c1-6-9(7-2)11(20)15-12-17-18-13(22-12)21-8-10(19)16-14(3,4)5/h9H,6-8H2,1-5H3,(H,16,19)(H,15,17,20)
InChIKeyNPDVCFIIAFWBHK-UHFFFAOYSA-N
XLogP2.92
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (CID 1470506) is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1.
What is the InChIKey of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The InChIKey is NPDVCFIIAFWBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2/c1-6-9(7-2)11(20)15-12-17-18-13(22-12)21-8-10(19)16-14(3,4)5/h9H,6-8H2,1-5H3,(H,16,19)(H,15,17,20).
What are the key properties of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide has a molecular weight of 344.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 1470506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).