methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate

C14H15N3O3S — CID 29128414

IUPACmethyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1NC(=O)CCCc1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-20-14(19)12-13(21-17-16-12)15-11(18)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,15,18)
InChIKeyTXMMXUGPCMDJGJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.29
Rot. Bonds6

About methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate

methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate (PubChem CID 29128414) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate
PubChem CID29128414
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1NC(=O)CCCc1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-20-14(19)12-13(21-17-16-12)15-11(18)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,15,18)
InChIKeyTXMMXUGPCMDJGJ-UHFFFAOYSA-N
XLogP2.29
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[2-(3-phenylpropylsulfonyl)acetyl]amino]thiadiazole-4-carboxylate
CID 55687711
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate
CID 68688775
methyl N-[3-(4-phenylbutanoylamino)phenyl]carbamate
CID 60533219
N-(6-methoxy-3-pyridinyl)-4-phenylbutanamide
CID 52615794
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
4-phenyl-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78883201
N-(6-methylsulfanylpyridazin-3-yl)-4-phenylbutanamide
CID 42172348
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate?
The IUPAC name of methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate (CID 29128414) is methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate is COC(=O)c1nnsc1NC(=O)CCCc1ccccc1.
What is the InChIKey of methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate?
The InChIKey is TXMMXUGPCMDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-20-14(19)12-13(21-17-16-12)15-11(18)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,15,18).
What are the key properties of methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate?
methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate is sourced from PubChem (CID 29128414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).