N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C21H17ClN2O2S2 — CID 41109764

IUPACN-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(Cl)s3)nc12
InChIInChI=1S/C21H17ClN2O2S2/c1-2-26-15-9-6-10-16-19(15)23-21(28-16)24(13-14-7-4-3-5-8-14)20(25)17-11-12-18(22)27-17/h3-12H,2,13H2,1H3
InChIKeySIJLNFSVALNXRZ-UHFFFAOYSA-N
MW428.97 g/mol
LogP6.26
Rot. Bonds6

About N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 41109764) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID41109764
Molecular FormulaC21H17ClN2O2S2
Molecular Weight428.97 g/mol
Exact Mass428.04
IUPAC NameN-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(Cl)s3)nc12
InChIInChI=1S/C21H17ClN2O2S2/c1-2-26-15-9-6-10-16-19(15)23-21(28-16)24(13-14-7-4-3-5-8-14)20(25)17-11-12-18(22)27-17/h3-12H,2,13H2,1H3
InChIKeySIJLNFSVALNXRZ-UHFFFAOYSA-N
XLogP6.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615772
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779
N-benzyl-2-(4-chlorophenoxy)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41109767
5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29069264
N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40983424
5-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563786
N-benzyl-5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41110574
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40698059
N-benzyl-3,4,5-triethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109631
4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273292

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 41109764) is N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is CCOc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(Cl)s3)nc12.
What is the InChIKey of N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is SIJLNFSVALNXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-2-26-15-9-6-10-16-19(15)23-21(28-16)24(13-14-7-4-3-5-8-14)20(25)17-11-12-18(22)27-17/h3-12H,2,13H2,1H3.
What are the key properties of N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 428.97 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 41109764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).