2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone

C18H21N5OS — CID 70731369

IUPAC2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n(C2CCN(C(=O)CNc3nc4ccccc4s3)C2)n1
InChIInChI=1S/C18H21N5OS/c1-12-9-13(2)23(21-12)14-7-8-22(11-14)17(24)10-19-18-20-15-5-3-4-6-16(15)25-18/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyOCOWXGSQMLPUJM-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.00
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 70731369) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID70731369
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n(C2CCN(C(=O)CNc3nc4ccccc4s3)C2)n1
InChIInChI=1S/C18H21N5OS/c1-12-9-13(2)23(21-12)14-7-8-22(11-14)17(24)10-19-18-20-15-5-3-4-6-16(15)25-18/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyOCOWXGSQMLPUJM-UHFFFAOYSA-N
XLogP3.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
1-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 91771971
N-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 70766606
2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 97142971
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
1-[2-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 97271132
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72929883
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-indolizin-3-ylmethanone
CID 162628843
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 95346427
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95978642

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone (CID 70731369) is 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone is Cc1cc(C)n(C2CCN(C(=O)CNc3nc4ccccc4s3)C2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is OCOWXGSQMLPUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-9-13(2)23(21-12)14-7-8-22(11-14)17(24)10-19-18-20-15-5-3-4-6-16(15)25-18/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 355.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70731369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).