1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea

C16H18N4O3S — CID 99874696

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCN1c1nccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N4O3S/c21-15(19-11-3-4-13-14(8-11)23-10-22-13)18-9-12-2-1-6-20(12)16-17-5-7-24-16/h3-5,7-8,12H,1-2,6,9-10H2,(H2,18,19,21)/t12-/m0/s1
InChIKeyFMLABODBRNIXJW-LBPRGKRZSA-N
MW346.41 g/mol
LogP2.66
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea (PubChem CID 99874696) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
PubChem CID99874696
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCN1c1nccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N4O3S/c21-15(19-11-3-4-13-14(8-11)23-10-22-13)18-9-12-2-1-6-20(12)16-17-5-7-24-16/h3-5,7-8,12H,1-2,6,9-10H2,(H2,18,19,21)/t12-/m0/s1
InChIKeyFMLABODBRNIXJW-LBPRGKRZSA-N
XLogP2.66
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619300
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 167963546
1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
CID 27241041
2-(1,3-dioxoisoindol-2-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619529
N-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109264292
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
CID 90619406

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea (CID 99874696) is 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea is O=C(NC[C@@H]1CCCN1c1nccs1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is FMLABODBRNIXJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-15(19-11-3-4-13-14(8-11)23-10-22-13)18-9-12-2-1-6-20(12)16-17-5-7-24-16/h3-5,7-8,12H,1-2,6,9-10H2,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 99874696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).