1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

C17H22N4O2S — CID 96566498

IUPAC1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1CC[C@H](NC(=O)NCCc2nc3ccccc3s2)C1=O
InChIInChI=1S/C17H22N4O2S/c1-11(2)21-10-8-13(16(21)22)20-17(23)18-9-7-15-19-12-5-3-4-6-14(12)24-15/h3-6,11,13H,7-10H2,1-2H3,(H2,18,20,23)/t13-/m0/s1
InChIKeySEYCGGWHEPOHDH-ZDUSSCGKSA-N
MW346.46 g/mol
LogP2.15
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 96566498) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID96566498
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1CC[C@H](NC(=O)NCCc2nc3ccccc3s2)C1=O
InChIInChI=1S/C17H22N4O2S/c1-11(2)21-10-8-13(16(21)22)20-17(23)18-9-7-15-19-12-5-3-4-6-14(12)24-15/h3-6,11,13H,7-10H2,1-2H3,(H2,18,20,23)/t13-/m0/s1
InChIKeySEYCGGWHEPOHDH-ZDUSSCGKSA-N
XLogP2.15
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 71983569
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 43037866
(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91771287
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18087174
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100529
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173
1-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 31314077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (CID 96566498) is 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is CC(C)N1CC[C@H](NC(=O)NCCc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is SEYCGGWHEPOHDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(2)21-10-8-13(16(21)22)20-17(23)18-9-7-15-19-12-5-3-4-6-14(12)24-15/h3-6,11,13H,7-10H2,1-2H3,(H2,18,20,23)/t13-/m0/s1.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 346.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-[(3S)-2-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 96566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).