(2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide

C20H24ClN5O2S — CID 163391408

IUPAC(2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide
SMILESC/C=C(C(=O)Nc1nnc(N)s1)\C(=C/C(C)=C(C)CC)c1cc(Cl)ncc1OC
InChIInChI=1S/C20H24ClN5O2S/c1-6-11(3)12(4)8-14(15-9-17(21)23-10-16(15)28-5)13(7-2)18(27)24-20-26-25-19(22)29-20/h7-10H,6H2,1-5H3,(H2,22,25)(H,24,26,27)/b12-11?,13-7+,14-8+
InChIKeyIAYPZRQFXCTCAM-JLHCKESYSA-N
MW433.97 g/mol
LogP4.89
Rot. Bonds7

About (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide

(2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide (PubChem CID 163391408) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide
PubChem CID163391408
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name(2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide
SMILESC/C=C(C(=O)Nc1nnc(N)s1)\C(=C/C(C)=C(C)CC)c1cc(Cl)ncc1OC
InChIInChI=1S/C20H24ClN5O2S/c1-6-11(3)12(4)8-14(15-9-17(21)23-10-16(15)28-5)13(7-2)18(27)24-20-26-25-19(22)29-20/h7-10H,6H2,1-5H3,(H2,22,25)(H,24,26,27)/b12-11?,13-7+,14-8+
InChIKeyIAYPZRQFXCTCAM-JLHCKESYSA-N
XLogP4.89
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
CID 79516243
N-(5-amino-1,3,4-thiadiazol-2-yl)-3-bromo-4-methoxybenzamide
CID 79513171
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 163390637
2-(2-chloro-5-methoxy-4-pyridinyl)-N-(5-methoxy-1,3,4-thiadiazol-2-yl)benzamide
CID 166163292
6-chloro-4-methoxypyridine-3-carboxamide
CID 56773831
5-(2-chloro-5-methoxy-4-pyridinyl)-2-methoxy-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
CID 166162842
(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide
CID 167102600
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;ethylcyclopentane
CID 163391414
5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
CID 166163500
4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 166163203
4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 176892198

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide (CID 163391408) is (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide is C/C=C(C(=O)Nc1nnc(N)s1)\C(=C/C(C)=C(C)CC)c1cc(Cl)ncc1OC.
What is the InChIKey of (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The InChIKey is IAYPZRQFXCTCAM-JLHCKESYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-6-11(3)12(4)8-14(15-9-17(21)23-10-16(15)28-5)13(7-2)18(27)24-20-26-25-19(22)29-20/h7-10H,6H2,1-5H3,(H2,22,25)(H,24,26,27)/b12-11?,13-7+,14-8+.
What are the key properties of (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
(2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide has a molecular weight of 433.97 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-(5-amino-1,3,4-thiadiazol-2-yl)-3-(2-chloro-5-methoxy-4-pyridinyl)-2-ethylidene-5,6-dimethylocta-3,5-dienamide is sourced from PubChem (CID 163391408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).