N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide

C14H16ClN3OS — CID 80625516

IUPACN-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C14H16ClN3OS/c1-3-10(2)18(9-11-7-5-4-6-8-11)13(19)12-16-17-14(15)20-12/h4-8,10H,3,9H2,1-2H3
InChIKeyGKLNCYYDVLDAOJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.63
Rot. Bonds5

About N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide

N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625516) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625516
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C14H16ClN3OS/c1-3-10(2)18(9-11-7-5-4-6-8-11)13(19)12-16-17-14(15)20-12/h4-8,10H,3,9H2,1-2H3
InChIKeyGKLNCYYDVLDAOJ-UHFFFAOYSA-N
XLogP3.63
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl(butan-2-yl)carbamic acid
CID 18954164
N-benzyl-N-butan-2-yl-5-chloropyrazine-2-carboxamide
CID 103817289
N-benzyl-N-butan-2-yl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55756219
3-amino-N-benzyl-N-butan-2-ylthiophene-2-carboxamide
CID 61116582
N-benzyl-N-butan-2-yl-2,6-dimethylpyridine-3-carboxamide
CID 55875368
N-benzyl-N-butan-2-yl-2,5-dimethylfuran-3-carboxamide
CID 134025956
N-benzyl-N-butan-2-yl-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 55520934
N-benzyl-N-butan-2-ylbutanamide
CID 60717440
5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624921
N-butan-2-yl-5-chloro-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 46997041
N-benzyl-N-butan-2-yl-5-methyl-1H-pyrazole-4-carboxamide
CID 63998851
(2S)-N-benzyl-N-butan-2-yl-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 56536513

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide (CID 80625516) is N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide is CCC(C)N(Cc1ccccc1)C(=O)c1nnc(Cl)s1.
What is the InChIKey of N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GKLNCYYDVLDAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-3-10(2)18(9-11-7-5-4-6-8-11)13(19)12-16-17-14(15)20-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 309.82 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butan-2-yl-5-chloro-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).