3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea

C21H34ClN3O2S — CID 143074748

IUPAC3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESC=C(NC(=O)N(C1CCCCCC1)C1CCN(C(=O)CC)CC1)S/C(Cl)=C\C
InChIInChI=1S/C21H34ClN3O2S/c1-4-19(22)28-16(3)23-21(27)25(17-10-8-6-7-9-11-17)18-12-14-24(15-13-18)20(26)5-2/h4,17-18H,3,5-15H2,1-2H3,(H,23,27)/b19-4-
InChIKeyQFZVONSPLYLEMI-PVOVUMCXSA-N
MW428.04 g/mol
LogP5.43
Rot. Bonds6

About 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea

3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea (PubChem CID 143074748) has the molecular formula C21H34ClN3O2S and a molecular weight of 428.04 g/mol. Its IUPAC name is 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
PubChem CID143074748
Molecular FormulaC21H34ClN3O2S
Molecular Weight428.04 g/mol
Exact Mass427.21
IUPAC Name3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESC=C(NC(=O)N(C1CCCCCC1)C1CCN(C(=O)CC)CC1)S/C(Cl)=C\C
InChIInChI=1S/C21H34ClN3O2S/c1-4-19(22)28-16(3)23-21(27)25(17-10-8-6-7-9-11-17)18-12-14-24(15-13-18)20(26)5-2/h4,17-18H,3,5-15H2,1-2H3,(H,23,27)/b19-4-
InChIKeyQFZVONSPLYLEMI-PVOVUMCXSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea with MolForge

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Related Compounds

3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
CID 143074893
1-[4-[1-[(Z)-but-2-en-2-yl]sulfanylethenylamino]piperidin-1-yl]propan-1-one
CID 143074790
3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea
CID 143074837
3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea
CID 88985986
ethane;1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 145216334
1-(azepan-1-yl)propan-1-one
CID 3613534
N-cyclohexyl-N-ethylsulfanylcarbamoyl chloride
CID 140977814
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042
3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene
CID 143074792
N-cyclopentyl-N-ethylcarbamoyl chloride
CID 15335411
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea (CID 143074748) is 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea is C=C(NC(=O)N(C1CCCCCC1)C1CCN(C(=O)CC)CC1)S/C(Cl)=C\C.
What is the InChIKey of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
The InChIKey is QFZVONSPLYLEMI-PVOVUMCXSA-N. The full InChI is InChI=1S/C21H34ClN3O2S/c1-4-19(22)28-16(3)23-21(27)25(17-10-8-6-7-9-11-17)18-12-14-24(15-13-18)20(26)5-2/h4,17-18H,3,5-15H2,1-2H3,(H,23,27)/b19-4-.
What are the key properties of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea has a molecular weight of 428.04 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea is sourced from PubChem (CID 143074748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).