N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide

C25H24N4O5S2 — CID 43965826

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C25H24N4O5S2/c1-33-20-6-9-22-23(15-20)35-25(27-22)29(17-18-3-2-10-26-16-18)24(30)19-4-7-21(8-5-19)36(31,32)28-11-13-34-14-12-28/h2-10,15-16H,11-14,17H2,1H3
InChIKeyDGAXMDQWXNTSEX-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.57
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965826) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43965826
Molecular FormulaC25H24N4O5S2
Molecular Weight524.62 g/mol
Exact Mass524.12
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C25H24N4O5S2/c1-33-20-6-9-22-23(15-20)35-25(27-22)29(17-18-3-2-10-26-16-18)24(30)19-4-7-21(8-5-19)36(31,32)28-11-13-34-14-12-28/h2-10,15-16H,11-14,17H2,1H3
InChIKeyDGAXMDQWXNTSEX-UHFFFAOYSA-N
XLogP3.57
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 40983252
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965845
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939238
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987918
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966000
4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40982958
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508187
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43965919
4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966043
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 44949111
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43965826) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is DGAXMDQWXNTSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-33-20-6-9-22-23(15-20)35-25(27-22)29(17-18-3-2-10-26-16-18)24(30)19-4-7-21(8-5-19)36(31,32)28-11-13-34-14-12-28/h2-10,15-16H,11-14,17H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 524.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).