ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate

C16H24N4O4S — CID 98201549

IUPACethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)OC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C16H24N4O4S/c1-2-23-15(21)13-14(25-19-18-13)17-16(22)24-10-11-6-5-9-20-8-4-3-7-12(11)20/h11-12H,2-10H2,1H3,(H,17,22)/t11-,12-/m1/s1
InChIKeyXCUBYCZGMXVMHV-VXGBXAGGSA-N
MW368.46 g/mol
LogP2.53
Rot. Bonds5

About ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate

ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate (PubChem CID 98201549) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate
PubChem CID98201549
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Nameethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)OC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C16H24N4O4S/c1-2-23-15(21)13-14(25-19-18-13)17-16(22)24-10-11-6-5-9-20-8-4-3-7-12(11)20/h11-12H,2-10H2,1H3,(H,17,22)/t11-,12-/m1/s1
InChIKeyXCUBYCZGMXVMHV-VXGBXAGGSA-N
XLogP2.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate (CID 98201549) is ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)OC[C@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate?
The InChIKey is XCUBYCZGMXVMHV-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-2-23-15(21)13-14(25-19-18-13)17-16(22)24-10-11-6-5-9-20-8-4-3-7-12(11)20/h11-12H,2-10H2,1H3,(H,17,22)/t11-,12-/m1/s1.
What are the key properties of ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate?
ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate is sourced from PubChem (CID 98201549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).