N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C27H36N4O3S2 — CID 43959658

IUPACN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C27H36N4O3S2/c1-5-29(6-2)17-18-31(27-28-25-21(4)10-7-11-24(25)35-27)26(32)22-12-14-23(15-13-22)36(33,34)30-16-8-9-20(3)19-30/h7,10-15,20H,5-6,8-9,16-19H2,1-4H3
InChIKeyCCWQPGVTSKIKKW-UHFFFAOYSA-N
MW528.74 g/mol
LogP5.01
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43959658) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43959658
Molecular FormulaC27H36N4O3S2
Molecular Weight528.74 g/mol
Exact Mass528.22
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C27H36N4O3S2/c1-5-29(6-2)17-18-31(27-28-25-21(4)10-7-11-24(25)35-27)26(32)22-12-14-23(15-13-22)36(33,34)30-16-8-9-20(3)19-30/h7,10-15,20H,5-6,8-9,16-19H2,1-4H3
InChIKeyCCWQPGVTSKIKKW-UHFFFAOYSA-N
XLogP5.01
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959758
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959637
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966024
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958773
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959808
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925371
N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923570
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930535
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44932457

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43959658) is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2c(C)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is CCWQPGVTSKIKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-5-29(6-2)17-18-31(27-28-25-21(4)10-7-11-24(25)35-27)26(32)22-12-14-23(15-13-22)36(33,34)30-16-8-9-20(3)19-30/h7,10-15,20H,5-6,8-9,16-19H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 528.74 g/mol, XLogP of 5.01, 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]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43959658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).