1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C20H23N5OS — CID 134006380

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCN(Cc1nc2ccccc2s1)C(=O)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C20H23N5OS/c1-24(14-19-23-16-6-2-3-7-17(16)27-19)20(26)22-13-15-8-9-18(21-12-15)25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,26)
InChIKeyRNGBFQCARJIHMG-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.63
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 134006380) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID134006380
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCN(Cc1nc2ccccc2s1)C(=O)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C20H23N5OS/c1-24(14-19-23-16-6-2-3-7-17(16)27-19)20(26)22-13-15-8-9-18(21-12-15)25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,26)
InChIKeyRNGBFQCARJIHMG-UHFFFAOYSA-N
XLogP3.63
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 30019585
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55590547
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
CID 55794420
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773
1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55739594
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39703925
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 47043377
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-methyl-1-piperidin-4-ylurea
CID 128786544
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
CID 87004078

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 134006380) is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is CN(Cc1nc2ccccc2s1)C(=O)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is RNGBFQCARJIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-24(14-19-23-16-6-2-3-7-17(16)27-19)20(26)22-13-15-8-9-18(21-12-15)25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,26).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 381.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 134006380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).