N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride

C22H27ClN3OS- — CID 53347117

IUPACN-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride
SMILESCc1cccc2sc(N(CCCN(C)C)C(=O)CCc3ccccc3)nc12.[Cl-]
InChIInChI=1S/C22H27N3OS.ClH/c1-17-9-7-12-19-21(17)23-22(27-19)25(16-8-15-24(2)3)20(26)14-13-18-10-5-4-6-11-18;/h4-7,9-12H,8,13-16H2,1-3H3;1H/p-1
InChIKeyYJIXJXUTSFUNGD-UHFFFAOYSA-M
MW417.00 g/mol
LogP1.53
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride

N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride (PubChem CID 53347117) has the molecular formula C22H27ClN3OS- and a molecular weight of 417.00 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride
PubChem CID53347117
Molecular FormulaC22H27ClN3OS-
Molecular Weight417.00 g/mol
Exact Mass416.16
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride
SMILESCc1cccc2sc(N(CCCN(C)C)C(=O)CCc3ccccc3)nc12.[Cl-]
InChIInChI=1S/C22H27N3OS.ClH/c1-17-9-7-12-19-21(17)23-22(27-19)25(16-8-15-24(2)3)20(26)14-13-18-10-5-4-6-11-18;/h4-7,9-12H,8,13-16H2,1-3H3;1H/p-1
InChIKeyYJIXJXUTSFUNGD-UHFFFAOYSA-M
XLogP1.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylacetamide
CID 7512489
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide chloride
CID 53351116
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
CID 53351309
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838602
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931750
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18576539
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808731

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride (CID 53347117) is N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride is Cc1cccc2sc(N(CCCN(C)C)C(=O)CCc3ccccc3)nc12.[Cl-].
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride?
The InChIKey is YJIXJXUTSFUNGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N3OS.ClH/c1-17-9-7-12-19-21(17)23-22(27-19)25(16-8-15-24(2)3)20(26)14-13-18-10-5-4-6-11-18;/h4-7,9-12H,8,13-16H2,1-3H3;1H/p-1.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride?
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride has a molecular weight of 417.00 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride is sourced from PubChem (CID 53347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).