2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide

C20H20ClN3OS — CID 40753101

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl
InChIInChI=1S/C20H20ClN3OS/c21-15-7-2-1-6-14(15)12-22-19(25)13-24-11-5-9-17(24)20-23-16-8-3-4-10-18(16)26-20/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25)/t17-/m0/s1
InChIKeyMPXGSFQFDQABSN-KRWDZBQOSA-N
MW385.92 g/mol
LogP4.40
Rot. Bonds5

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 40753101) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID40753101
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl
InChIInChI=1S/C20H20ClN3OS/c21-15-7-2-1-6-14(15)12-22-19(25)13-24-11-5-9-17(24)20-23-16-8-3-4-10-18(16)26-20/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25)/t17-/m0/s1
InChIKeyMPXGSFQFDQABSN-KRWDZBQOSA-N
XLogP4.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9135061
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 9033045
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide
CID 18126884
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78788035

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 40753101) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is O=C(CN1CCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is MPXGSFQFDQABSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-15-7-2-1-6-14(15)12-22-19(25)13-24-11-5-9-17(24)20-23-16-8-3-4-10-18(16)26-20/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 385.92 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 40753101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).