N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C29H38N4O6S2 — CID 43999515

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12
InChIInChI=1S/C29H38N4O6S2/c1-21-11-15-32(16-12-21)41(35,36)23-7-5-22(6-8-23)28(34)33(14-4-13-31-17-19-39-20-18-31)29-30-26-24(37-2)9-10-25(38-3)27(26)40-29/h5-10,21H,4,11-20H2,1-3H3
InChIKeyOZQNQKMYTIBKMP-UHFFFAOYSA-N
MW602.78 g/mol
LogP4.10
Rot. Bonds10

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999515) has the molecular formula C29H38N4O6S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999515
Molecular FormulaC29H38N4O6S2
Molecular Weight602.78 g/mol
Exact Mass602.22
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12
InChIInChI=1S/C29H38N4O6S2/c1-21-11-15-32(16-12-21)41(35,36)23-7-5-22(6-8-23)28(34)33(14-4-13-31-17-19-39-20-18-31)29-30-26-24(37-2)9-10-25(38-3)27(26)40-29/h5-10,21H,4,11-20H2,1-3H3
InChIKeyOZQNQKMYTIBKMP-UHFFFAOYSA-N
XLogP4.10
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999506
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44938617
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43964287
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43964334
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999434
4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999603
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43999558
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride
CID 44936518
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

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999515) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is OZQNQKMYTIBKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S2/c1-21-11-15-32(16-12-21)41(35,36)23-7-5-22(6-8-23)28(34)33(14-4-13-31-17-19-39-20-18-31)29-30-26-24(37-2)9-10-25(38-3)27(26)40-29/h5-10,21H,4,11-20H2,1-3H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 602.78 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).