2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

C20H22ClN3OS — CID 9048566

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C20H22ClN3OS/c1-13(15-8-4-5-9-16(15)21)22-19(25)12-24(3)14(2)20-23-17-10-6-7-11-18(17)26-20/h4-11,13-14H,12H2,1-3H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyONXBSIDAEOBADU-KBPBESRZSA-N
MW387.94 g/mol
LogP4.82
Rot. Bonds6

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 9048566) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
PubChem CID9048566
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C20H22ClN3OS/c1-13(15-8-4-5-9-16(15)21)22-19(25)12-24(3)14(2)20-23-17-10-6-7-11-18(17)26-20/h4-11,13-14H,12H2,1-3H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyONXBSIDAEOBADU-KBPBESRZSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 9048734
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9048246
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 9048082
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (CID 9048566) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is C[C@H](NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1)c1ccccc1Cl.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The InChIKey is ONXBSIDAEOBADU-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-13(15-8-4-5-9-16(15)21)22-19(25)12-24(3)14(2)20-23-17-10-6-7-11-18(17)26-20/h4-11,13-14H,12H2,1-3H3,(H,22,25)/t13-,14-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 387.94 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 9048566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).