N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide

C27H29N3OS — CID 43959021

IUPACN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
SMILESCc1ccc2sc(N(CCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C
InChIInChI=1S/C27H29N3OS/c1-19-15-16-23-25(20(19)2)28-27(32-23)30(18-17-29(3)4)26(31)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,24H,17-18H2,1-4H3
InChIKeyQJXHCCZFRJDKNK-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.64
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide (PubChem CID 43959021) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
PubChem CID43959021
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
SMILESCc1ccc2sc(N(CCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C
InChIInChI=1S/C27H29N3OS/c1-19-15-16-23-25(20(19)2)28-27(32-23)30(18-17-29(3)4)26(31)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,24H,17-18H2,1-4H3
InChIKeyQJXHCCZFRJDKNK-UHFFFAOYSA-N
XLogP5.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 43963059
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 40995823
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 43959196
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 16808799
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961724
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43962496
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43959037

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide (CID 43959021) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide is Cc1ccc2sc(N(CCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc2c1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
The InChIKey is QJXHCCZFRJDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-19-15-16-23-25(20(19)2)28-27(32-23)30(18-17-29(3)4)26(31)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,24H,17-18H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide has a molecular weight of 443.62 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide is sourced from PubChem (CID 43959021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).