[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone

C22H23N3OS — CID 125448338

IUPAC[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
SMILESCc1cc2sc(N)nc2cc1-c1cccc(C(=O)N2CC=C[C@H]2C(C)C)c1
InChIInChI=1S/C22H23N3OS/c1-13(2)19-8-5-9-25(19)21(26)16-7-4-6-15(11-16)17-12-18-20(10-14(17)3)27-22(23)24-18/h4-8,10-13,19H,9H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyOTLZUWLMKDYNMD-IBGZPJMESA-N
MW377.51 g/mol
LogP4.89
Rot. Bonds3

About [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone

[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 125448338) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
PubChem CID125448338
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
SMILESCc1cc2sc(N)nc2cc1-c1cccc(C(=O)N2CC=C[C@H]2C(C)C)c1
InChIInChI=1S/C22H23N3OS/c1-13(2)19-8-5-9-25(19)21(26)16-7-4-6-15(11-16)17-12-18-20(10-14(17)3)27-22(23)24-18/h4-8,10-13,19H,9H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyOTLZUWLMKDYNMD-IBGZPJMESA-N
XLogP4.89
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 126445740
[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 125436432
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298
(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone
CID 122562918
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpiperidin-1-yl)methanone
CID 43831279
[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-[3-[2-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone
CID 125443739
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
(2S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349495
(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349655
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
6-(3-methylphenyl)-1,3-benzothiazol-2-amine
CID 143885488

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone (CID 125448338) is [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone is Cc1cc2sc(N)nc2cc1-c1cccc(C(=O)N2CC=C[C@H]2C(C)C)c1.
What is the InChIKey of [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is OTLZUWLMKDYNMD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3OS/c1-13(2)19-8-5-9-25(19)21(26)16-7-4-6-15(11-16)17-12-18-20(10-14(17)3)27-22(23)24-18/h4-8,10-13,19H,9H2,1-3H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 377.51 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 125448338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).