N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide

C27H27N3O2S — CID 43961690

IUPACN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
SMILESCc1ccc2sc(N(CCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)nc2c1C
InChIInChI=1S/C27H27N3O2S/c1-17-13-14-23-25(18(17)2)28-27(33-23)30(16-15-29(3)4)26(31)24-19-9-5-7-11-21(19)32-22-12-8-6-10-20(22)24/h5-14,24H,15-16H2,1-4H3
InChIKeyUQGOFXUVTOCHSN-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.75
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 43961690) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
PubChem CID43961690
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
SMILESCc1ccc2sc(N(CCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)nc2c1C
InChIInChI=1S/C27H27N3O2S/c1-17-13-14-23-25(18(17)2)28-27(33-23)30(16-15-29(3)4)26(31)24-19-9-5-7-11-21(19)32-22-12-8-6-10-20(22)24/h5-14,24H,15-16H2,1-4H3
InChIKeyUQGOFXUVTOCHSN-UHFFFAOYSA-N
XLogP5.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2,2-diphenylacetamide
CID 43959021
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
CID 43964929
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
CID 43961666
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
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-nitrobenzamide
CID 7510762
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
CID 43963324
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 41344401

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide (CID 43961690) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide is Cc1ccc2sc(N(CCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)nc2c1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
The InChIKey is UQGOFXUVTOCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-17-13-14-23-25(18(17)2)28-27(33-23)30(16-15-29(3)4)26(31)24-19-9-5-7-11-21(19)32-22-12-8-6-10-20(22)24/h5-14,24H,15-16H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43961690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).