N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

C23H20ClN3OS2 — CID 41127157

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C23H20ClN3OS2/c1-15(2)29-18-11-9-16(10-12-18)22(28)27(14-17-6-3-4-13-25-17)23-26-21-19(24)7-5-8-20(21)30-23/h3-13,15H,14H2,1-2H3
InChIKeyAVPQBLWDVRKXRN-UHFFFAOYSA-N
MW454.02 g/mol
LogP6.69
Rot. Bonds6

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

N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41127157) has the molecular formula C23H20ClN3OS2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41127157
Molecular FormulaC23H20ClN3OS2
Molecular Weight454.02 g/mol
Exact Mass453.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C23H20ClN3OS2/c1-15(2)29-18-11-9-16(10-12-18)22(28)27(14-17-6-3-4-13-25-17)23-26-21-19(24)7-5-8-20(21)30-23/h3-13,15H,14H2,1-2H3
InChIKeyAVPQBLWDVRKXRN-UHFFFAOYSA-N
XLogP6.69
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127161
N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43986002
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987678
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055502
N-(4-chloro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987774
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
CID 41055534
4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987792
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127082
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiadiazole-5-carboxamide
CID 43987288
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16939102
N-(4-chloro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16803722
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 41127157) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is CC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is AVPQBLWDVRKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS2/c1-15(2)29-18-11-9-16(10-12-18)22(28)27(14-17-6-3-4-13-25-17)23-26-21-19(24)7-5-8-20(21)30-23/h3-13,15H,14H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 454.02 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41127157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).