2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

C19H27N5O2S — CID 55978638

IUPAC2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)Cc1nnc(NC(=O)C(NC(=O)NCc2ccccc2)C(C)C)s1
InChIInChI=1S/C19H27N5O2S/c1-12(2)10-15-23-24-19(27-15)22-17(25)16(13(3)4)21-18(26)20-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H2,20,21,26)(H,22,24,25)
InChIKeyRZKMGGBUSISMDL-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.20
Rot. Bonds8

About 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 55978638) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID55978638
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)Cc1nnc(NC(=O)C(NC(=O)NCc2ccccc2)C(C)C)s1
InChIInChI=1S/C19H27N5O2S/c1-12(2)10-15-23-24-19(27-15)22-17(25)16(13(3)4)21-18(26)20-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H2,20,21,26)(H,22,24,25)
InChIKeyRZKMGGBUSISMDL-UHFFFAOYSA-N
XLogP3.20
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701
2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148569
2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148559
3-methyl-2-[(2-phenylacetyl)amino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55360781
3-methyl-2-(phenylcarbamoylamino)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 78792498
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882
(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7361360
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
2-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8750095

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 55978638) is 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(C)Cc1nnc(NC(=O)C(NC(=O)NCc2ccccc2)C(C)C)s1.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RZKMGGBUSISMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12(2)10-15-23-24-19(27-15)22-17(25)16(13(3)4)21-18(26)20-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H2,20,21,26)(H,22,24,25).
What are the key properties of 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 389.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 55978638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).