1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea

C17H21N3O5S — CID 97454739

IUPAC1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea
SMILESCS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2ccc3occc(=O)c3c2)C1
InChIInChI=1S/C17H21N3O5S/c1-26(23,24)20-7-2-3-12(11-20)10-18-17(22)19-13-4-5-16-14(9-13)15(21)6-8-25-16/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H2,18,19,22)/t12-/m0/s1
InChIKeySAGSCQBXSISPKZ-LBPRGKRZSA-N
MW379.44 g/mol
LogP1.59
Rot. Bonds4

About 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea

1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea (PubChem CID 97454739) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea
PubChem CID97454739
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea
SMILESCS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2ccc3occc(=O)c3c2)C1
InChIInChI=1S/C17H21N3O5S/c1-26(23,24)20-7-2-3-12(11-20)10-18-17(22)19-13-4-5-16-14(9-13)15(21)6-8-25-16/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H2,18,19,22)/t12-/m0/s1
InChIKeySAGSCQBXSISPKZ-LBPRGKRZSA-N
XLogP1.59
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 126445081
1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284781
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284782
6-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 125160476
ethyl 4-[(4-oxochromen-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 72861714
1-(4-chlorophenyl)-3-(4-oxochromen-6-yl)urea
CID 23139454
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 166182094
1-(4-oxochromen-6-yl)-3-[2-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 125157030
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea?
The IUPAC name of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea (CID 97454739) is 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea.
What is the SMILES notation for 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea?
The canonical SMILES for 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea is CS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2ccc3occc(=O)c3c2)C1.
What is the InChIKey of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea?
The InChIKey is SAGSCQBXSISPKZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-26(23,24)20-7-2-3-12(11-20)10-18-17(22)19-13-4-5-16-14(9-13)15(21)6-8-25-16/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H2,18,19,22)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea?
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea has a molecular weight of 379.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea is sourced from PubChem (CID 97454739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).