N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

C27H27ClN4O3S2 — CID 43966142

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C27H27ClN4O3S2/c1-2-21-8-3-4-16-32(21)37(34,35)22-13-11-20(12-14-22)26(33)31(18-19-7-6-15-29-17-19)27-30-25-23(28)9-5-10-24(25)36-27/h5-7,9-15,17,21H,2-4,8,16,18H2,1H3
InChIKeyFGRXXRJZFISEGP-UHFFFAOYSA-N
MW555.13 g/mol
LogP6.14
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966142) has the molecular formula C27H27ClN4O3S2 and a molecular weight of 555.13 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966142
Molecular FormulaC27H27ClN4O3S2
Molecular Weight555.13 g/mol
Exact Mass554.12
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C27H27ClN4O3S2/c1-2-21-8-3-4-16-32(21)37(34,35)22-13-11-20(12-14-22)26(33)31(18-19-7-6-15-29-17-19)27-30-25-23(28)9-5-10-24(25)36-27/h5-7,9-15,17,21H,2-4,8,16,18H2,1H3
InChIKeyFGRXXRJZFISEGP-UHFFFAOYSA-N
XLogP6.14
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.13
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966285
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989945
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[cyclopropyl(methyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 41364436
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827999
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966145
4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966043
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958727
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966462
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965813
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966024
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43963894
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966129

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966142) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is FGRXXRJZFISEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3S2/c1-2-21-8-3-4-16-32(21)37(34,35)22-13-11-20(12-14-22)26(33)31(18-19-7-6-15-29-17-19)27-30-25-23(28)9-5-10-24(25)36-27/h5-7,9-15,17,21H,2-4,8,16,18H2,1H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 555.13 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).