N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide

C21H22ClN3OS — CID 112797009

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide
SMILESO=C(CNC(c1ccc(Cl)cc1)C1CC1)NCCc1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c22-16-9-7-15(8-10-16)21(14-5-6-14)24-13-19(26)23-12-11-20-25-17-3-1-2-4-18(17)27-20/h1-4,7-10,14,21,24H,5-6,11-13H2,(H,23,26)
InChIKeyIOPDJLQDBUTGMX-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.35
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide (PubChem CID 112797009) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide
PubChem CID112797009
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide
SMILESO=C(CNC(c1ccc(Cl)cc1)C1CC1)NCCc1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c22-16-9-7-15(8-10-16)21(14-5-6-14)24-13-19(26)23-12-11-20-25-17-3-1-2-4-18(17)27-20/h1-4,7-10,14,21,24H,5-6,11-13H2,(H,23,26)
InChIKeyIOPDJLQDBUTGMX-UHFFFAOYSA-N
XLogP4.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
CID 42885719
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[4-(diethylsulfamoyl)phenyl]ethylamino]acetamide
CID 47010985
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 71983741
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100529
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide (CID 112797009) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide is O=C(CNC(c1ccc(Cl)cc1)C1CC1)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide?
The InChIKey is IOPDJLQDBUTGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-16-9-7-15(8-10-16)21(14-5-6-14)24-13-19(26)23-12-11-20-25-17-3-1-2-4-18(17)27-20/h1-4,7-10,14,21,24H,5-6,11-13H2,(H,23,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide has a molecular weight of 399.95 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide is sourced from PubChem (CID 112797009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).