methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C14H19N3O3S — CID 98176738

IUPACmethyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1nnsc1C(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OC
InChIInChI=1S/C14H19N3O3S/c1-3-9-12(21-17-16-9)13(18)15-11-8-5-4-7(6-8)10(11)14(19)20-2/h7-8,10-11H,3-6H2,1-2H3,(H,15,18)/t7-,8-,10-,11-/m0/s1
InChIKeyVZHLGKMODPXYLZ-UUTMEEIUSA-N
MW309.39 g/mol
LogP1.42
Rot. Bonds4

About methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98176738) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98176738
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1nnsc1C(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OC
InChIInChI=1S/C14H19N3O3S/c1-3-9-12(21-17-16-9)13(18)15-11-8-5-4-7(6-8)10(11)14(19)20-2/h7-8,10-11H,3-6H2,1-2H3,(H,15,18)/t7-,8-,10-,11-/m0/s1
InChIKeyVZHLGKMODPXYLZ-UUTMEEIUSA-N
XLogP1.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

N-cyclopentyl-4-ethylthiadiazole-5-carboxamide
CID 51204913
4-ethyl-N-[4-(hydroxymethyl)cyclohexyl]thiadiazole-5-carboxamide
CID 113384238
4-ethyl-N-(1-ethylpiperidin-4-yl)thiadiazole-5-carboxamide
CID 30768347
N-(2-aminocyclopentyl)-4-ethylthiadiazole-5-carboxamide
CID 65210234
methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124728408
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129424745
N-[(1R)-1-cyclopropylethyl]-4-ethylthiadiazole-5-carboxamide
CID 30796558
methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129426383
methyl (2R)-1-(4-ethylthiadiazole-5-carbonyl)piperidine-2-carboxylate
CID 79833093
methyl 1-(4-ethylthiadiazole-5-carbonyl)piperidine-3-carboxylate
CID 78919199
methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98351784
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124739072

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98176738) is methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is CCc1nnsc1C(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VZHLGKMODPXYLZ-UUTMEEIUSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-9-12(21-17-16-9)13(18)15-11-8-5-4-7(6-8)10(11)14(19)20-2/h7-8,10-11H,3-6H2,1-2H3,(H,15,18)/t7-,8-,10-,11-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[(4-ethylthiadiazole-5-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98176738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).