N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide

C22H29N5O4S — CID 43962103

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cc(OC)nc(OC)n3)nc12
InChIInChI=1S/C22H29N5O4S/c1-6-26(7-2)12-13-27(20(28)15-14-18(29-4)24-21(23-15)30-5)22-25-19-16(31-8-3)10-9-11-17(19)32-22/h9-11,14H,6-8,12-13H2,1-5H3
InChIKeyGEUWVQNMKXNMOU-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.49
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide (PubChem CID 43962103) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide
PubChem CID43962103
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cc(OC)nc(OC)n3)nc12
InChIInChI=1S/C22H29N5O4S/c1-6-26(7-2)12-13-27(20(28)15-14-18(29-4)24-21(23-15)30-5)22-25-19-16(31-8-3)10-9-11-17(19)32-22/h9-11,14H,6-8,12-13H2,1-5H3
InChIKeyGEUWVQNMKXNMOU-UHFFFAOYSA-N
XLogP3.49
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 43962105
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959764
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
CID 16798965
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959733
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 43961403
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927530
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962794
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 43960859
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
CID 53351275
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925874

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide (CID 43962103) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cc(OC)nc(OC)n3)nc12.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide?
The InChIKey is GEUWVQNMKXNMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-6-26(7-2)12-13-27(20(28)15-14-18(29-4)24-21(23-15)30-5)22-25-19-16(31-8-3)10-9-11-17(19)32-22/h9-11,14H,6-8,12-13H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide?
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 43962103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).