1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea

C14H27N3O4S — CID 95292527

IUPAC1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea
SMILESC[C@@H](NC(=O)NCCCS(C)(=O)=O)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C14H27N3O4S/c1-11-7-4-5-9-17(11)13(18)12(2)16-14(19)15-8-6-10-22(3,20)21/h11-12H,4-10H2,1-3H3,(H2,15,16,19)/t11-,12+/m0/s1
InChIKeySWNGAHQNJZXJFV-NWDGAFQWSA-N
MW333.45 g/mol
LogP0.51
Rot. Bonds6

About 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea

1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea (PubChem CID 95292527) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea
PubChem CID95292527
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea
SMILESC[C@@H](NC(=O)NCCCS(C)(=O)=O)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C14H27N3O4S/c1-11-7-4-5-9-17(11)13(18)12(2)16-14(19)15-8-6-10-22(3,20)21/h11-12H,4-10H2,1-3H3,(H2,15,16,19)/t11-,12+/m0/s1
InChIKeySWNGAHQNJZXJFV-NWDGAFQWSA-N
XLogP0.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-propylurea
CID 95339356
1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea
CID 95334528
1-cyclopropyl-3-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95285970
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 54991499
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 95330368
1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 97242775
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
CID 64562929
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95382868
2-(methylamino)-N-[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]propanamide
CID 123953640
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 7437376
1-[2-(diethylsulfamoylamino)propanoyl]-2-methylpiperidine
CID 51108067

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea?
The IUPAC name of 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea (CID 95292527) is 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea.
What is the SMILES notation for 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea?
The canonical SMILES for 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea is C[C@@H](NC(=O)NCCCS(C)(=O)=O)C(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea?
The InChIKey is SWNGAHQNJZXJFV-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-11-7-4-5-9-17(11)13(18)12(2)16-14(19)15-8-6-10-22(3,20)21/h11-12H,4-10H2,1-3H3,(H2,15,16,19)/t11-,12+/m0/s1.
What are the key properties of 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea?
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea has a molecular weight of 333.45 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea is sourced from PubChem (CID 95292527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).