N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

C17H22N6O3S — CID 154745932

IUPACN-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(NC(N)=O)cc2)s1
InChIInChI=1S/C17H22N6O3S/c1-10(2)15-22-23-17(27-15)21-14(25)8-7-13(24)19-9-11-3-5-12(6-4-11)20-16(18)26/h3-6,10H,7-9H2,1-2H3,(H,19,24)(H3,18,20,26)(H,21,23,25)
InChIKeyPXUUAHZDPPYLBJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.19
Rot. Bonds8

About N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 154745932) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID154745932
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC NameN-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(NC(N)=O)cc2)s1
InChIInChI=1S/C17H22N6O3S/c1-10(2)15-22-23-17(27-15)21-14(25)8-7-13(24)19-9-11-3-5-12(6-4-11)20-16(18)26/h3-6,10H,7-9H2,1-2H3,(H,19,24)(H3,18,20,26)(H,21,23,25)
InChIKeyPXUUAHZDPPYLBJ-UHFFFAOYSA-N
XLogP2.19
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide with MolForge

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Related Compounds

3-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119274458
N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 3065368
N-[[4-(carbamoylamino)phenyl]methyl]hexanamide
CID 52559075
N-(3-bromophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1416510
propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 3065352
N-benzyl-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 940795
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
[2-(4-methylphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 75384260
N-[[4-(carbamoylamino)phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119701163
N-[[4-(carbamoylamino)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 47141294
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847

Frequently Asked Questions

What is the IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 154745932) is N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(NC(N)=O)cc2)s1.
What is the InChIKey of N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is PXUUAHZDPPYLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-10(2)15-22-23-17(27-15)21-14(25)8-7-13(24)19-9-11-3-5-12(6-4-11)20-16(18)26/h3-6,10H,7-9H2,1-2H3,(H,19,24)(H3,18,20,26)(H,21,23,25).
What are the key properties of N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 390.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 154745932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).