N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

C13H22N4O2S — CID 3065368

IUPACN-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCCCCNC(=O)CCC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C13H22N4O2S/c1-4-5-8-14-10(18)6-7-11(19)15-13-17-16-12(20-13)9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,15,17,19)
InChIKeyKNCNDRYMMYRIPK-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.30
Rot. Bonds8

About N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 3065368) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID3065368
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCCCCNC(=O)CCC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C13H22N4O2S/c1-4-5-8-14-10(18)6-7-11(19)15-13-17-16-12(20-13)9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,15,17,19)
InChIKeyKNCNDRYMMYRIPK-UHFFFAOYSA-N
XLogP2.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 3065352
3-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119274458
N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 154745932
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
4-(azepan-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 943863
4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 46542151
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
CID 119745205
N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1416510
N-[5-[[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3112369
N'-butylbutanediamide
CID 12550556
N-(5-methyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 5078577

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 3065368) is N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is CCCCNC(=O)CCC(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is KNCNDRYMMYRIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-5-8-14-10(18)6-7-11(19)15-13-17-16-12(20-13)9(2)3/h9H,4-8H2,1-3H3,(H,14,18)(H,15,17,19).
What are the key properties of N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 298.41 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 3065368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).