1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

C16H20N4O2S — CID 47015050

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)NCc1nc2ccccc2s1
InChIInChI=1S/C16H20N4O2S/c21-15-7-3-9-20(15)10-4-8-17-16(22)18-11-14-19-12-5-1-2-6-13(12)23-14/h1-2,5-6H,3-4,7-11H2,(H2,17,18,22)
InChIKeyUWRQXYNSYLKMNY-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.11
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 47015050) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID47015050
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)NCc1nc2ccccc2s1
InChIInChI=1S/C16H20N4O2S/c21-15-7-3-9-20(15)10-4-8-17-16(22)18-11-14-19-12-5-1-2-6-13(12)23-14/h1-2,5-6H,3-4,7-11H2,(H2,17,18,22)
InChIKeyUWRQXYNSYLKMNY-UHFFFAOYSA-N
XLogP2.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-oxoazepan-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 134061158
1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 51081529
1-[(3-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108898444
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
CID 55575061
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
N-(1,3-benzothiazol-2-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18110819
N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 24543320
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-[(R)-cyclopropyl(phenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 51469803

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 47015050) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is O=C(NCCCN1CCCC1=O)NCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is UWRQXYNSYLKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-15-7-3-9-20(15)10-4-8-17-16(22)18-11-14-19-12-5-1-2-6-13(12)23-14/h1-2,5-6H,3-4,7-11H2,(H2,17,18,22).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 332.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 47015050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).