N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide

C25H33N3O3S2 — CID 41272866

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C25H33N3O3S2/c1-18-9-12-21(13-10-18)33(30,31)17-6-8-23(29)28(16-7-15-27(4)5)25-26-24-20(3)19(2)11-14-22(24)32-25/h9-14H,6-8,15-17H2,1-5H3
InChIKeyPNBLWSHOHQKMHO-UHFFFAOYSA-N
MW487.69 g/mol
LogP4.76
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 41272866) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID41272866
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C25H33N3O3S2/c1-18-9-12-21(13-10-18)33(30,31)17-6-8-23(29)28(16-7-15-27(4)5)25-26-24-20(3)19(2)11-14-22(24)32-25/h9-14H,6-8,15-17H2,1-5H3
InChIKeyPNBLWSHOHQKMHO-UHFFFAOYSA-N
XLogP4.76
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046999
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
CID 43965628
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085601
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 44931568
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272967
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 18585703

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide (CID 41272866) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide is Cc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is PNBLWSHOHQKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-18-9-12-21(13-10-18)33(30,31)17-6-8-23(29)28(16-7-15-27(4)5)25-26-24-20(3)19(2)11-14-22(24)32-25/h9-14H,6-8,15-17H2,1-5H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 487.69 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 41272866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).