N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide

C17H21ClN4O2S — CID 1398193

IUPACN-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1
InChIInChI=1S/C17H21ClN4O2S/c1-11(2)9-16-21-22-17(25-16)20-15(24)8-7-14(23)19-10-12-5-3-4-6-13(12)18/h3-6,11H,7-10H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyNQJKWWHCYJMNCQ-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.43
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide

N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 1398193) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID1398193
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1
InChIInChI=1S/C17H21ClN4O2S/c1-11(2)9-16-21-22-17(25-16)20-15(24)8-7-14(23)19-10-12-5-3-4-6-13(12)18/h3-6,11H,7-10H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyNQJKWWHCYJMNCQ-UHFFFAOYSA-N
XLogP3.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 1398193) is N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide is CC(C)Cc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is NQJKWWHCYJMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-11(2)9-16-21-22-17(25-16)20-15(24)8-7-14(23)19-10-12-5-3-4-6-13(12)18/h3-6,11H,7-10H2,1-2H3,(H,19,23)(H,20,22,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 380.90 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 1398193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).