benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate

C16H17N3O3S — CID 146022284

IUPACbenzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1ccccc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C16H17N3O3S/c20-13(17-16-19-18-15(23-16)12-6-7-12)8-9-14(21)22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,19,20)
InChIKeyQQKUTIYJPXWFIR-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.88
Rot. Bonds7

About benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate

benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 146022284) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
PubChem CID146022284
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namebenzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1ccccc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C16H17N3O3S/c20-13(17-16-19-18-15(23-16)12-6-7-12)8-9-14(21)22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,19,20)
InChIKeyQQKUTIYJPXWFIR-UHFFFAOYSA-N
XLogP2.88
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7995236
benzyl N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 42940881
2-benzylsulfonyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 647806
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229276
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
CID 1409643
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 5154361
2-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
CID 130694011
N-(4-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400083
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylacetamide
CID 139460837
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-ylacetamide
CID 8503008
N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1398596

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate (CID 146022284) is benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate is O=C(CCC(=O)OCc1ccccc1)Nc1nnc(C2CC2)s1.
What is the InChIKey of benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is QQKUTIYJPXWFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-13(17-16-19-18-15(23-16)12-6-7-12)8-9-14(21)22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,19,20).
What are the key properties of benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 331.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 146022284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).