methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate

C15H19N5O3S — CID 95633282

IUPACmethyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)N[C@H](C)c2ccccn2)s1
InChIInChI=1S/C15H19N5O3S/c1-10(11-6-3-4-9-16-11)17-14(22)18-15-20-19-12(24-15)7-5-8-13(21)23-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H2,17,18,20,22)/t10-/m1/s1
InChIKeyZQYINMGMSGJGKR-SNVBAGLBSA-N
MW349.42 g/mol
LogP2.31
Rot. Bonds7

About methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate

methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 95633282) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate
PubChem CID95633282
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Namemethyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)N[C@H](C)c2ccccn2)s1
InChIInChI=1S/C15H19N5O3S/c1-10(11-6-3-4-9-16-11)17-14(22)18-15-20-19-12(24-15)7-5-8-13(21)23-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H2,17,18,20,22)/t10-/m1/s1
InChIKeyZQYINMGMSGJGKR-SNVBAGLBSA-N
XLogP2.31
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate with MolForge

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Related Compounds

methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate
CID 56794359
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
methyl 4-[5-[(2-amino-3-methylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796360
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796372
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
1-[2-(3-methoxypropoxy)phenyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94550940
1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyridin-2-ylurea
CID 110491785
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
1-butan-2-yl-3-(1-pyridin-2-ylethyl)urea
CID 75415056
2-methoxy-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81407538
4-methoxy-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 62480587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate (CID 95633282) is methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate is COC(=O)CCCc1nnc(NC(=O)N[C@H](C)c2ccccn2)s1.
What is the InChIKey of methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate?
The InChIKey is ZQYINMGMSGJGKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-10(11-6-3-4-9-16-11)17-14(22)18-15-20-19-12(24-15)7-5-8-13(21)23-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H2,17,18,20,22)/t10-/m1/s1.
What are the key properties of methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate?
methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 349.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 95633282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).