1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea

C18H28N4O4S — CID 132972772

IUPAC1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea
SMILESCc1ncccc1CNC(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C18H28N4O4S/c1-14-15(3-2-8-19-14)13-20-18(23)21-16-4-9-22(10-5-16)27(24,25)17-6-11-26-12-7-17/h2-3,8,16-17H,4-7,9-13H2,1H3,(H2,20,21,23)
InChIKeyWDJKIGBKIKEHKL-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.16
Rot. Bonds5

About 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea

1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea (PubChem CID 132972772) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea
PubChem CID132972772
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea
SMILESCc1ncccc1CNC(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C18H28N4O4S/c1-14-15(3-2-8-19-14)13-20-18(23)21-16-4-9-22(10-5-16)27(24,25)17-6-11-26-12-7-17/h2-3,8,16-17H,4-7,9-13H2,1H3,(H2,20,21,23)
InChIKeyWDJKIGBKIKEHKL-UHFFFAOYSA-N
XLogP1.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-[(2-methyl-3-pyridinyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
CID 71655702
1-cyclopropyl-3-[(3-ethyl-2-pyridinyl)methyl]urea
CID 116657152
1-[(4-chlorophenyl)methyl]-3-[4-[(2-methyl-3-pyridinyl)methyl]cyclohexyl]urea
CID 166834992
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 55746318
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
CID 36509584
1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-1-ylmethyl)urea
CID 126776766
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55768855
1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 47226420
1-[(2-hydroxyphenyl)methyl]-3-(oxolan-3-yl)urea
CID 115759359
N-[2-[(cyclopropylcarbamoylamino)methyl]-3-pyridinyl]-3-morpholin-4-ylpropanamide
CID 154726164

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea (CID 132972772) is 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea is Cc1ncccc1CNC(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea?
The InChIKey is WDJKIGBKIKEHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-14-15(3-2-8-19-14)13-20-18(23)21-16-4-9-22(10-5-16)27(24,25)17-6-11-26-12-7-17/h2-3,8,16-17H,4-7,9-13H2,1H3,(H2,20,21,23).
What are the key properties of 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea?
1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea has a molecular weight of 396.51 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-pyridinyl)methyl]-3-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]urea is sourced from PubChem (CID 132972772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).