N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

C31H36N4O3S2 — CID 43960120

IUPACN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C31H36N4O3S2/c1-5-33(6-2)19-20-35(31-32-29-23(4)22(3)11-16-28(29)39-31)30(36)25-12-14-27(15-13-25)40(37,38)34-18-17-24-9-7-8-10-26(24)21-34/h7-16H,5-6,17-21H2,1-4H3
InChIKeyFFDPCGOIKCWKPY-UHFFFAOYSA-N
MW576.79 g/mol
LogP5.65
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43960120) has the molecular formula C31H36N4O3S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43960120
Molecular FormulaC31H36N4O3S2
Molecular Weight576.79 g/mol
Exact Mass576.22
IUPAC NameN-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C31H36N4O3S2/c1-5-33(6-2)19-20-35(31-32-29-23(4)22(3)11-16-28(29)39-31)30(36)25-12-14-27(15-13-25)40(37,38)34-18-17-24-9-7-8-10-26(24)21-34/h7-16H,5-6,17-21H2,1-4H3
InChIKeyFFDPCGOIKCWKPY-UHFFFAOYSA-N
XLogP5.65
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959699
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960302
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949500
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43960354
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959637
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44948974
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924419
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892626

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43960120) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is FFDPCGOIKCWKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S2/c1-5-33(6-2)19-20-35(31-32-29-23(4)22(3)11-16-28(29)39-31)30(36)25-12-14-27(15-13-25)40(37,38)34-18-17-24-9-7-8-10-26(24)21-34/h7-16H,5-6,17-21H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 576.79 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43960120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).