CID 174343817

C20H25N6O5SSi — CID 174343817

IUPAC—
SMILESCOc1c(N[C@@H]([Si])[C@H]2CCC[C@H]2OC)cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc1=O
InChIInChI=1S/C20H25N6O5SSi/c1-10(7-8-21)22-19-25-26-20(32-19)24-16(27)14-9-12(15(30-3)18(28)31-14)23-17(33)11-5-4-6-13(11)29-2/h7-9,11,13,17,23H,4-6,21H2,1-3H3,(H,24,26,27)/t11-,13+,17-/m0/s1
InChIKeyQOQFTTHGIFNRGX-PPHDSNJXSA-N
MW489.61 g/mol
LogP2.04
Rot. Bonds9

About CID 174343817

CID 174343817 (PubChem CID 174343817) has the molecular formula C20H25N6O5SSi and a molecular weight of 489.61 g/mol.

Molecular Properties

Compound NameCID 174343817
PubChem CID174343817
Molecular FormulaC20H25N6O5SSi
Molecular Weight489.61 g/mol
Exact Mass489.14
IUPAC Name—
SMILESCOc1c(N[C@@H]([Si])[C@H]2CCC[C@H]2OC)cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc1=O
InChIInChI=1S/C20H25N6O5SSi/c1-10(7-8-21)22-19-25-26-20(32-19)24-16(27)14-9-12(15(30-3)18(28)31-14)23-17(33)11-5-4-6-13(11)29-2/h7-9,11,13,17,23H,4-6,21H2,1-3H3,(H,24,26,27)/t11-,13+,17-/m0/s1
InChIKeyQOQFTTHGIFNRGX-PPHDSNJXSA-N
XLogP2.04
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide
CID 174342150
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide
CID 174342262
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
CID 171819191
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen
CID 171819225
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide
CID 174343742
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide
CID 174342912
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide
CID 174342750
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(2-oxopiperidin-1-yl)pyran-2-carboxamide;molecular hydrogen
CID 171819155
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide
CID 171819190
4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide
CID 174343816
4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide
CID 174343065
N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide
CID 172588566

Frequently Asked Questions

What is the IUPAC name of CID 174343817?
The IUPAC name of CID 174343817 (CID 174343817) is not available.
What is the SMILES notation for CID 174343817?
The canonical SMILES for CID 174343817 is COc1c(N[C@@H]([Si])[C@H]2CCC[C@H]2OC)cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc1=O.
What is the InChIKey of CID 174343817?
The InChIKey is QOQFTTHGIFNRGX-PPHDSNJXSA-N. The full InChI is InChI=1S/C20H25N6O5SSi/c1-10(7-8-21)22-19-25-26-20(32-19)24-16(27)14-9-12(15(30-3)18(28)31-14)23-17(33)11-5-4-6-13(11)29-2/h7-9,11,13,17,23H,4-6,21H2,1-3H3,(H,24,26,27)/t11-,13+,17-/m0/s1.
What are the key properties of CID 174343817?
CID 174343817 has a molecular weight of 489.61 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174343817 is sourced from PubChem (CID 174343817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).