N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C23H29Cl2N5O4S — CID 121046784

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)Cn3cnc(C)c(C)c3=O)nc12.Cl
InChIInChI=1S/C23H28ClN5O4S.ClH/c1-15-16(2)25-14-28(22(15)31)13-19(30)29(8-4-7-27-9-11-33-12-10-27)23-26-20-18(32-3)6-5-17(24)21(20)34-23;/h5-6,14H,4,7-13H2,1-3H3;1H
InChIKeyHBMYUGMUIQNGQT-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.31
Rot. Bonds8

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 121046784) has the molecular formula C23H29Cl2N5O4S and a molecular weight of 542.49 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID121046784
Molecular FormulaC23H29Cl2N5O4S
Molecular Weight542.49 g/mol
Exact Mass541.13
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)Cn3cnc(C)c(C)c3=O)nc12.Cl
InChIInChI=1S/C23H28ClN5O4S.ClH/c1-15-16(2)25-14-28(22(15)31)13-19(30)29(8-4-7-27-9-11-33-12-10-27)23-26-20-18(32-3)6-5-17(24)21(20)34-23;/h5-6,14H,4,7-13H2,1-3H3;1H
InChIKeyHBMYUGMUIQNGQT-UHFFFAOYSA-N
XLogP3.31
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932383
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936605
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
CID 43999922
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43962446
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046750
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 30715270
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 121046784) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)Cn3cnc(C)c(C)c3=O)nc12.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is HBMYUGMUIQNGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4S.ClH/c1-15-16(2)25-14-28(22(15)31)13-19(30)29(8-4-7-27-9-11-33-12-10-27)23-26-20-18(32-3)6-5-17(24)21(20)34-23;/h5-6,14H,4,7-13H2,1-3H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 542.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 121046784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).