6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide

C21H18Cl2N4OS — CID 155519233

IUPAC6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide
SMILESCN(C)C(=O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C21H18Cl2N4OS/c1-26(2)20(28)14-9-27(21-25-16-6-4-12(23)8-18(16)29-21)10-17-19(14)13-7-11(22)3-5-15(13)24-17/h3-8,14,24H,9-10H2,1-2H3
InChIKeyVZFHMTAHMJEJBT-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.28
Rot. Bonds2

About 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide

6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide (PubChem CID 155519233) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide
PubChem CID155519233
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC Name6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide
SMILESCN(C)C(=O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C21H18Cl2N4OS/c1-26(2)20(28)14-9-27(21-25-16-6-4-12(23)8-18(16)29-21)10-17-19(14)13-7-11(22)3-5-15(13)24-17/h3-8,14,24H,9-10H2,1-2H3
InChIKeyVZFHMTAHMJEJBT-UHFFFAOYSA-N
XLogP5.28
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647566
[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol
CID 156647547
6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole
CID 155532367
[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene
CID 156647564
4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane
CID 156647567
1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone
CID 156647594
methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647596
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
4-(6-chloro-1,3-benzothiazol-2-yl)-N-methylmorpholine-2-carboxamide
CID 166602787
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide (CID 155519233) is 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide is CN(C)C(=O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide?
The InChIKey is VZFHMTAHMJEJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-26(2)20(28)14-9-27(21-25-16-6-4-12(23)8-18(16)29-21)10-17-19(14)13-7-11(22)3-5-15(13)24-17/h3-8,14,24H,9-10H2,1-2H3.
What are the key properties of 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide?
6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide has a molecular weight of 445.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 155519233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).