(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide

C28H33ClN6O4S2 — CID 70686165

IUPAC(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
SMILES[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)NCc2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C28H33ClN6O4S2/c1-19-32-23-7-6-20(14-25(23)40-19)17-31-41(37,38)35-12-10-34(11-13-35)24(16-30)26(39-18-28(2)8-9-28)27(36)33-22-5-3-4-21(29)15-22/h3-7,14-16,30-31H,8-13,17-18H2,1-2H3,(H,33,36)/b26-24-,30-16+
InChIKeyCLISBDIPJYYXQR-IXWVJBSQSA-N
MW617.20 g/mol
LogP4.53
Rot. Bonds11

About (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide

(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide (PubChem CID 70686165) has the molecular formula C28H33ClN6O4S2 and a molecular weight of 617.20 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
PubChem CID70686165
Molecular FormulaC28H33ClN6O4S2
Molecular Weight617.20 g/mol
Exact Mass616.17
IUPAC Name(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
SMILES[H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)NCc2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C28H33ClN6O4S2/c1-19-32-23-7-6-20(14-25(23)40-19)17-31-41(37,38)35-12-10-34(11-13-35)24(16-30)26(39-18-28(2)8-9-28)27(36)33-22-5-3-4-21(29)15-22/h3-7,14-16,30-31H,8-13,17-18H2,1-2H3,(H,33,36)/b26-24-,30-16+
InChIKeyCLISBDIPJYYXQR-IXWVJBSQSA-N
XLogP4.53
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.20
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
CID 145478438
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
CID 70692481
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478798
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
CID 145478251
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
CID 145478252
2-(3-chlorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9473411
N'-(2-methyl-1,3-benzothiazol-6-yl)-N-[(3-methylphenyl)methyl]oxamide
CID 71894677
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
N-(3-chlorophenyl)-2-[(1,4-dimethylpiperidin-4-yl)methylamino]acetamide
CID 107163743
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 23603181
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 9319554

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide (CID 70686165) is (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide is [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)NCc2ccc3nc(C)sc3c2)CC1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
The InChIKey is CLISBDIPJYYXQR-IXWVJBSQSA-N. The full InChI is InChI=1S/C28H33ClN6O4S2/c1-19-32-23-7-6-20(14-25(23)40-19)17-31-41(37,38)35-12-10-34(11-13-35)24(16-30)26(39-18-28(2)8-9-28)27(36)33-22-5-3-4-21(29)15-22/h3-7,14-16,30-31H,8-13,17-18H2,1-2H3,(H,33,36)/b26-24-,30-16+.
What are the key properties of (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?
(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide has a molecular weight of 617.20 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide is sourced from PubChem (CID 70686165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).