N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C28H35ClN4O5S2 — CID 43999643

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)nc12
InChIInChI=1S/C28H35ClN4O5S2/c1-19-5-10-24(29)26-25(19)30-28(39-26)33(12-4-11-31-13-15-37-16-14-31)27(34)22-6-8-23(9-7-22)40(35,36)32-17-20(2)38-21(3)18-32/h5-10,20-21H,4,11-18H2,1-3H3
InChIKeyVLRHJMKHOSFQBH-UHFFFAOYSA-N
MW607.20 g/mol
LogP4.43
Rot. Bonds8

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999643) has the molecular formula C28H35ClN4O5S2 and a molecular weight of 607.20 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999643
Molecular FormulaC28H35ClN4O5S2
Molecular Weight607.20 g/mol
Exact Mass606.17
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)nc12
InChIInChI=1S/C28H35ClN4O5S2/c1-19-5-10-24(29)26-25(19)30-28(39-26)33(12-4-11-31-13-15-37-16-14-31)27(34)22-6-8-23(9-7-22)40(35,36)32-17-20(2)38-21(3)18-32/h5-10,20-21H,4,11-18H2,1-3H3
InChIKeyVLRHJMKHOSFQBH-UHFFFAOYSA-N
XLogP4.43
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.20
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999434
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999515
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900540
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997461
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29138610
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073197
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999643) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is VLRHJMKHOSFQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5S2/c1-19-5-10-24(29)26-25(19)30-28(39-26)33(12-4-11-31-13-15-37-16-14-31)27(34)22-6-8-23(9-7-22)40(35,36)32-17-20(2)38-21(3)18-32/h5-10,20-21H,4,11-18H2,1-3H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 607.20 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).