[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea

C18H24N4O2S — CID 124839142

IUPAC[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@@H](NC(N)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H24N4O2S/c1-3-11(2)15(21-18(19)24)17(23)22-10-6-8-13(22)16-20-12-7-4-5-9-14(12)25-16/h4-5,7,9,11,13,15H,3,6,8,10H2,1-2H3,(H3,19,21,24)/t11-,13-,15+/m0/s1
InChIKeyNPBPRAPTXSXXNS-CORIIIEPSA-N
MW360.48 g/mol
LogP3.04
Rot. Bonds5

About [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea

[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 124839142) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
PubChem CID124839142
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@@H](NC(N)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H24N4O2S/c1-3-11(2)15(21-18(19)24)17(23)22-10-6-8-13(22)16-20-12-7-4-5-9-14(12)25-16/h4-5,7,9,11,13,15H,3,6,8,10H2,1-2H3,(H3,19,21,24)/t11-,13-,15+/m0/s1
InChIKeyNPBPRAPTXSXXNS-CORIIIEPSA-N
XLogP3.04
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
CID 127255341
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 95319213
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892
(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
CID 170424045

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea (CID 124839142) is [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea is CC[C@H](C)[C@@H](NC(N)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is NPBPRAPTXSXXNS-CORIIIEPSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-11(2)15(21-18(19)24)17(23)22-10-6-8-13(22)16-20-12-7-4-5-9-14(12)25-16/h4-5,7,9,11,13,15H,3,6,8,10H2,1-2H3,(H3,19,21,24)/t11-,13-,15+/m0/s1.
What are the key properties of [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 360.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 124839142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).