N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide

C20H19ClN4OS2 — CID 16808822

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H19ClN4OS2/c1-24(2)11-6-12-25(20-23-17-13(21)7-5-10-16(17)28-20)19(26)18-22-14-8-3-4-9-15(14)27-18/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyKVANYPYHULDZSG-UHFFFAOYSA-N
MW430.99 g/mol
LogP5.16
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 16808822) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
PubChem CID16808822
Molecular FormulaC20H19ClN4OS2
Molecular Weight430.99 g/mol
Exact Mass430.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H19ClN4OS2/c1-24(2)11-6-12-25(20-23-17-13(21)7-5-10-16(17)28-20)19(26)18-22-14-8-3-4-9-15(14)27-18/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyKVANYPYHULDZSG-UHFFFAOYSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.99
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Chlorobenzo[d]thiazol-2-yl)-2-(2-chloro-6-fluorophenyl)thiazolidin-4-one (7)
CID 71521914
N,N'-bis(6-chloro-1,3-benzothiazol-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 44441074
3-(4-Chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 155924056
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2746594
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7539094
(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)(5-chlorothiophen-2-yl)methanone
CID 5310198
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208637
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 7539085
N-(3-(dimethylamino)propyl)-N-(6-fluorobenzo[d]thiazol-2-yl)benzo[d]thiazole-2-carboxamide hydrochloride
CID 12006028
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539084
(E)-N-(6-chlorobenzo[d]thiazol-2-yl)-N-(2-(diethylamino)ethyl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761848
3-(4-Chlorobenzo[d]thiazol-2-yl)-2-(2,6-difluorophenyl)thiazolidin-4-one (8)
CID 129012512

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide (CID 16808822) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide is CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is KVANYPYHULDZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS2/c1-24(2)11-6-12-25(20-23-17-13(21)7-5-10-16(17)28-20)19(26)18-22-14-8-3-4-9-15(14)27-18/h3-5,7-10H,6,11-12H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 430.99 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 16808822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).