3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C21H19N5O5S — CID 17193532

IUPAC3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCc2nnc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C21H19N5O5S/c1-31-17-4-2-3-15(13-17)20(28)22-12-11-19-24-25-21(32-19)23-18(27)10-7-14-5-8-16(9-6-14)26(29)30/h2-10,13H,11-12H2,1H3,(H,22,28)(H,23,25,27)/b10-7+
InChIKeyPUSDCDVPKATZBL-JXMROGBWSA-N
MW453.48 g/mol
LogP3.08
Rot. Bonds9

About 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193532) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
PubChem CID17193532
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCc2nnc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C21H19N5O5S/c1-31-17-4-2-3-15(13-17)20(28)22-12-11-19-24-25-21(32-19)23-18(27)10-7-14-5-8-16(9-6-14)26(29)30/h2-10,13H,11-12H2,1H3,(H,22,28)(H,23,25,27)/b10-7+
InChIKeyPUSDCDVPKATZBL-JXMROGBWSA-N
XLogP3.08
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
CID 17193420
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496
N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 94831015
N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193199
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193834
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535
2,5-dichloro-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193292
3-methoxy-N-[2-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193300
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193532) is 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is COc1cccc(C(=O)NCCc2nnc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)c1.
What is the InChIKey of 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The InChIKey is PUSDCDVPKATZBL-JXMROGBWSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-31-17-4-2-3-15(13-17)20(28)22-12-11-19-24-25-21(32-19)23-18(27)10-7-14-5-8-16(9-6-14)26(29)30/h2-10,13H,11-12H2,1H3,(H,22,28)(H,23,25,27)/b10-7+.
What are the key properties of 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 453.48 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).