1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea

C16H20N4OS — CID 125174576

IUPAC1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
SMILESCN1CC[C@@H](N(C)C(=O)Nc2cccc(-c3cscn3)c2)C1
InChIInChI=1S/C16H20N4OS/c1-19-7-6-14(9-19)20(2)16(21)18-13-5-3-4-12(8-13)15-10-22-11-17-15/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyDXRGPKYBBSXSKL-CQSZACIVSA-N
MW316.43 g/mol
LogP2.98
Rot. Bonds3

About 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea

1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea (PubChem CID 125174576) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
PubChem CID125174576
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
SMILESCN1CC[C@@H](N(C)C(=O)Nc2cccc(-c3cscn3)c2)C1
InChIInChI=1S/C16H20N4OS/c1-19-7-6-14(9-19)20(2)16(21)18-13-5-3-4-12(8-13)15-10-22-11-17-15/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyDXRGPKYBBSXSKL-CQSZACIVSA-N
XLogP2.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methoxyphenyl)phenyl]-1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 97277934
1-ethyl-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 42528190
3-(3-hydroxyphenyl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108895704
N-[3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide
CID 108884073
1-(4-hydroxycyclohexyl)-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 72847558
1-(pyridin-4-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 42517113
1-(4-chlorophenyl)-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 135376255
deuterium monohydride;1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-phenyl-3-pyridinyl)urea
CID 161217615
N-[3-(1,3-thiazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 74545212
1-[(4-chloro-3-fluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 26393007
3-(5-fluoro-2-pyridinyl)-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154764943
(3R)-3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97285803

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea (CID 125174576) is 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea is CN1CC[C@@H](N(C)C(=O)Nc2cccc(-c3cscn3)c2)C1.
What is the InChIKey of 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
The InChIKey is DXRGPKYBBSXSKL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-19-7-6-14(9-19)20(2)16(21)18-13-5-3-4-12(8-13)15-10-22-11-17-15/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,18,21)/t14-/m1/s1.
What are the key properties of 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea has a molecular weight of 316.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea is sourced from PubChem (CID 125174576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).