1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea

C13H21N5O3S — CID 53498208

IUPAC1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCNc1ccc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C13H21N5O3S/c1-14-12-4-3-11(9-15-12)17-13(19)16-10-5-7-18(8-6-10)22(2,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,14,15)(H2,16,17,19)
InChIKeyDDXKCHPRTXNJNY-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.67
Rot. Bonds4

About 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea

1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 53498208) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID53498208
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCNc1ccc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C13H21N5O3S/c1-14-12-4-3-11(9-15-12)17-13(19)16-10-5-7-18(8-6-10)22(2,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,14,15)(H2,16,17,19)
InChIKeyDDXKCHPRTXNJNY-UHFFFAOYSA-N
XLogP0.67
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-fluorosulfonyloxyphenyl)carbamoylamino]-1-methylsulfonylpiperidine
CID 118566531
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 24664745
1-cyclohexyl-3-[6-(cyclopropylamino)-3-pyridinyl]urea
CID 113009249
1-[6-(cycloheptylamino)-3-pyridinyl]-3-cyclopropylurea
CID 113014951
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
1-(5-methyl-1,2-oxazol-3-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 24657976
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
1-[6-(methylamino)-3-pyridinyl]-3-phenylurea
CID 115268499
1-cyclohexyl-3-[6-(4-fluoroanilino)-3-pyridinyl]urea
CID 113018351
2-(methylamino)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 61378831
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea (CID 53498208) is 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea is CNc1ccc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)cn1.
What is the InChIKey of 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is DDXKCHPRTXNJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-14-12-4-3-11(9-15-12)17-13(19)16-10-5-7-18(8-6-10)22(2,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,14,15)(H2,16,17,19).
What are the key properties of 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 327.41 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 53498208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).