(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide

C22H26N4O6S — CID 118304676

IUPAC(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
SMILESCc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N4O2S.C4H4O4/c1-11-21-22-18(25-11)20-17(23)13-4-2-3-12(9-13)15-10-16(15)19-14-5-7-24-8-6-14;5-3(6)1-2-4(7)8/h2-4,9,14-16,19H,5-8,10H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+;/m0./s1
InChIKeyRZNJNNWDCUZTSZ-KAPCYLQESA-N
MW474.54 g/mol
LogP2.44
Rot. Bonds7

About (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide

(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide (PubChem CID 118304676) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
PubChem CID118304676
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
SMILESCc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N4O2S.C4H4O4/c1-11-21-22-18(25-11)20-17(23)13-4-2-3-12(9-13)15-10-16(15)19-14-5-7-24-8-6-14;5-3(6)1-2-4(7)8/h2-4,9,14-16,19H,5-8,10H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+;/m0./s1
InChIKeyRZNJNNWDCUZTSZ-KAPCYLQESA-N
XLogP2.44
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304264
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl] carbamate
CID 118378788
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
3-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 118304644
5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304597
1-[3-[2-(cyclobutylamino)cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
CID 147506241
4-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide;sulfuric acid
CID 118433215
4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 118433005
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]naphthalene-1-carboxamide
CID 118432647
5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304610

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide (CID 118304676) is (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide is Cc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)s1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
The InChIKey is RZNJNNWDCUZTSZ-KAPCYLQESA-N. The full InChI is InChI=1S/C18H22N4O2S.C4H4O4/c1-11-21-22-18(25-11)20-17(23)13-4-2-3-12(9-13)15-10-16(15)19-14-5-7-24-8-6-14;5-3(6)1-2-4(7)8/h2-4,9,14-16,19H,5-8,10H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide has a molecular weight of 474.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide is sourced from PubChem (CID 118304676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).