1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

C21H29N5O3S — CID 66676685

IUPAC1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN([C@@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H29N5O3S/c1-4-30(28,29)26-12-10-25(11-13-26)17(3)18-6-5-7-19(14-18)23-21(27)24-20-9-8-16(2)22-15-20/h5-9,14-15,17H,4,10-13H2,1-3H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyOQGMNDBEOREOAO-KRWDZBQOSA-N
MW431.56 g/mol
LogP3.06
Rot. Bonds6

About 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 66676685) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID66676685
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN([C@@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H29N5O3S/c1-4-30(28,29)26-12-10-25(11-13-26)17(3)18-6-5-7-19(14-18)23-21(27)24-20-9-8-16(2)22-15-20/h5-9,14-15,17H,4,10-13H2,1-3H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyOQGMNDBEOREOAO-KRWDZBQOSA-N
XLogP3.06
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677091
4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
CID 68971267
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-(3-hydroxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108895931
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
methyl 4-[(1R)-1-[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylate
CID 68550678
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 66676630
1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 66676685) is 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N1CCN([C@@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is OQGMNDBEOREOAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-4-30(28,29)26-12-10-25(11-13-26)17(3)18-6-5-7-19(14-18)23-21(27)24-20-9-8-16(2)22-15-20/h5-9,14-15,17H,4,10-13H2,1-3H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 431.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 66676685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).