1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea

C17H24N4O2S — CID 97437618

IUPAC1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCN1CC[C@H](CNC(=O)Nc2ccc3scnc3c2)C1
InChIInChI=1S/C17H24N4O2S/c1-23-8-2-6-21-7-5-13(11-21)10-18-17(22)20-14-3-4-16-15(9-14)19-12-24-16/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H2,18,20,22)/t13-/m1/s1
InChIKeyLXHIQZJCPRRROK-CYBMUJFWSA-N
MW348.47 g/mol
LogP2.78
Rot. Bonds7

About 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea

1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 97437618) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
PubChem CID97437618
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCN1CC[C@H](CNC(=O)Nc2ccc3scnc3c2)C1
InChIInChI=1S/C17H24N4O2S/c1-23-8-2-6-21-7-5-13(11-21)10-18-17(22)20-14-3-4-16-15(9-14)19-12-24-16/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H2,18,20,22)/t13-/m1/s1
InChIKeyLXHIQZJCPRRROK-CYBMUJFWSA-N
XLogP2.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-quinolin-7-ylurea
CID 97444304
1-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 72885243
1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97456473
1-(1-ethyltriazol-4-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 125166052
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 97456895
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 97437150
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97118463
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea (CID 97437618) is 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea is COCCCN1CC[C@H](CNC(=O)Nc2ccc3scnc3c2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is LXHIQZJCPRRROK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-23-8-2-6-21-7-5-13(11-21)10-18-17(22)20-14-3-4-16-15(9-14)19-12-24-16/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H2,18,20,22)/t13-/m1/s1.
What are the key properties of 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 348.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 97437618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).