1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide

C29H39N5O2S2 — CID 168913159

IUPAC1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide
SMILESCOc1ccc2c(c1)SC(C(N)Cc1cccc(C(N)=C(C)C)c1)N2C.NC=O.NCc1ccc(S)cc1
InChIInChI=1S/C21H27N3OS.C7H9NS.CH3NO/c1-13(2)20(23)15-7-5-6-14(10-15)11-17(22)21-24(3)18-9-8-16(25-4)12-19(18)26-21;8-5-6-1-3-7(9)4-2-6;2-1-3/h5-10,12,17,21H,11,22-23H2,1-4H3;1-4,9H,5,8H2;1H,(H2,2,3)
InChIKeyUPKWBUAPPSTTDR-UHFFFAOYSA-N
MW553.80 g/mol
LogP4.38
Rot. Bonds6

About 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide

1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide (PubChem CID 168913159) has the molecular formula C29H39N5O2S2 and a molecular weight of 553.80 g/mol. Its IUPAC name is 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide.

Molecular Properties

Compound Name1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide
PubChem CID168913159
Molecular FormulaC29H39N5O2S2
Molecular Weight553.80 g/mol
Exact Mass553.25
IUPAC Name1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide
SMILESCOc1ccc2c(c1)SC(C(N)Cc1cccc(C(N)=C(C)C)c1)N2C.NC=O.NCc1ccc(S)cc1
InChIInChI=1S/C21H27N3OS.C7H9NS.CH3NO/c1-13(2)20(23)15-7-5-6-14(10-15)11-17(22)21-24(3)18-9-8-16(25-4)12-19(18)26-21;8-5-6-1-3-7(9)4-2-6;2-1-3/h5-10,12,17,21H,11,22-23H2,1-4H3;1-4,9H,5,8H2;1H,(H2,2,3)
InChIKeyUPKWBUAPPSTTDR-UHFFFAOYSA-N
XLogP4.38
TPSA133.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.80
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline
CID 45357215
6-methoxy-3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole
CID 53636588
N-[1-(3-ethyl-6-methoxy-5-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]-N-phenylacetamide
CID 53738384
6-Methoxy-3-methyl-5-[[(2-phenylpiperidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
CID 54066235
3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
CID 56978102
6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzothiazol-2-one
CID 57292469
ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline
CID 143177376
4-[(E)-2-[4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 143962391
6-Methoxy-1,1-dimethyl-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 156149113
3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
CID 168913175
4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol
CID 168913194
1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913210

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide?
The IUPAC name of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide (CID 168913159) is 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide.
What is the SMILES notation for 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide?
The canonical SMILES for 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide is COc1ccc2c(c1)SC(C(N)Cc1cccc(C(N)=C(C)C)c1)N2C.NC=O.NCc1ccc(S)cc1.
What is the InChIKey of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide?
The InChIKey is UPKWBUAPPSTTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS.C7H9NS.CH3NO/c1-13(2)20(23)15-7-5-6-14(10-15)11-17(22)21-24(3)18-9-8-16(25-4)12-19(18)26-21;8-5-6-1-3-7(9)4-2-6;2-1-3/h5-10,12,17,21H,11,22-23H2,1-4H3;1-4,9H,5,8H2;1H,(H2,2,3).
What are the key properties of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide?
1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide has a molecular weight of 553.80 g/mol, XLogP of 4.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide is sourced from PubChem (CID 168913159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).