(E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide

C32H37N5O3S — CID 175547882

IUPAC(E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide
SMILESC/C=C(\C(=O)N(CCCC)c1ccc2nc(Nc3ccc(OCc4ccccn4)c(C)c3)sc2c1)N1CCOCC1
InChIInChI=1S/C32H37N5O3S/c1-4-6-15-37(31(38)28(5-2)36-16-18-39-19-17-36)26-11-12-27-30(21-26)41-32(35-27)34-24-10-13-29(23(3)20-24)40-22-25-9-7-8-14-33-25/h5,7-14,20-21H,4,6,15-19,22H2,1-3H3,(H,34,35)/b28-5+
InChIKeyKYBCYCICGRZYNB-RSLIBCCBSA-N
MW571.75 g/mol
LogP6.69
Rot. Bonds11

About (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide

(E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide (PubChem CID 175547882) has the molecular formula C32H37N5O3S and a molecular weight of 571.75 g/mol. Its IUPAC name is (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide
PubChem CID175547882
Molecular FormulaC32H37N5O3S
Molecular Weight571.75 g/mol
Exact Mass571.26
IUPAC Name(E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide
SMILESC/C=C(\C(=O)N(CCCC)c1ccc2nc(Nc3ccc(OCc4ccccn4)c(C)c3)sc2c1)N1CCOCC1
InChIInChI=1S/C32H37N5O3S/c1-4-6-15-37(31(38)28(5-2)36-16-18-39-19-17-36)26-11-12-27-30(21-26)41-32(35-27)34-24-10-13-29(23(3)20-24)40-22-25-9-7-8-14-33-25/h5,7-14,20-21H,4,6,15-19,22H2,1-3H3,(H,34,35)/b28-5+
InChIKeyKYBCYCICGRZYNB-RSLIBCCBSA-N
XLogP6.69
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide with MolForge

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Related Compounds

2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide
CID 171474951
N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide
CID 171474949
methyl (2R)-2-[4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615536
(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332906
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide
CID 172936273
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide
CID 43999589
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 67358114
N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 162383185
N-(4-ethoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47410728
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
CID 29138548
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 11663970

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide (CID 175547882) is (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide is C/C=C(\C(=O)N(CCCC)c1ccc2nc(Nc3ccc(OCc4ccccn4)c(C)c3)sc2c1)N1CCOCC1.
What is the InChIKey of (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide?
The InChIKey is KYBCYCICGRZYNB-RSLIBCCBSA-N. The full InChI is InChI=1S/C32H37N5O3S/c1-4-6-15-37(31(38)28(5-2)36-16-18-39-19-17-36)26-11-12-27-30(21-26)41-32(35-27)34-24-10-13-29(23(3)20-24)40-22-25-9-7-8-14-33-25/h5,7-14,20-21H,4,6,15-19,22H2,1-3H3,(H,34,35)/b28-5+.
What are the key properties of (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide?
(E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide has a molecular weight of 571.75 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-[2-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-2-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 175547882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).