3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea

C24H39N3O2S — CID 143074893

IUPAC3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESC=C/C=C(\NC(=O)N(C1CCCCCC1)C1CCN(C(=O)CC)CC1)S/C(C)=C\C
InChIInChI=1S/C24H39N3O2S/c1-5-12-22(30-19(4)6-2)25-24(29)27(20-13-10-8-9-11-14-20)21-15-17-26(18-16-21)23(28)7-3/h5-6,12,20-21H,1,7-11,13-18H2,2-4H3,(H,25,29)/b19-6-,22-12+
InChIKeyAKMKUBVPVGLHRT-LFVOAOAZSA-N
MW433.66 g/mol
LogP5.81
Rot. Bonds7

About 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea

3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea (PubChem CID 143074893) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
PubChem CID143074893
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC Name3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESC=C/C=C(\NC(=O)N(C1CCCCCC1)C1CCN(C(=O)CC)CC1)S/C(C)=C\C
InChIInChI=1S/C24H39N3O2S/c1-5-12-22(30-19(4)6-2)25-24(29)27(20-13-10-8-9-11-14-20)21-15-17-26(18-16-21)23(28)7-3/h5-6,12,20-21H,1,7-11,13-18H2,2-4H3,(H,25,29)/b19-6-,22-12+
InChIKeyAKMKUBVPVGLHRT-LFVOAOAZSA-N
XLogP5.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea
CID 143074748
1-[4-[1-[(Z)-but-2-en-2-yl]sulfanylethenylamino]piperidin-1-yl]propan-1-one
CID 143074790
ethane;1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 145216334
1-(azepan-1-yl)propan-1-one
CID 3613534
3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea
CID 143074837
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042
1-(2-ethenylazocan-1-yl)propan-1-one
CID 132518905
3-cyclohexyl-N-(1-propanoylpiperidin-4-yl)propanamide
CID 108555732
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1-cyclohexyl-1-cyclopropyl-3-propylurea
CID 110874883

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
The IUPAC name of 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea (CID 143074893) is 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea is C=C/C=C(\NC(=O)N(C1CCCCCC1)C1CCN(C(=O)CC)CC1)S/C(C)=C\C.
What is the InChIKey of 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
The InChIKey is AKMKUBVPVGLHRT-LFVOAOAZSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-5-12-22(30-19(4)6-2)25-24(29)27(20-13-10-8-9-11-14-20)21-15-17-26(18-16-21)23(28)7-3/h5-6,12,20-21H,1,7-11,13-18H2,2-4H3,(H,25,29)/b19-6-,22-12+.
What are the key properties of 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea?
3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea has a molecular weight of 433.66 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[(Z)-but-2-en-2-yl]sulfanylbuta-1,3-dienyl]-1-cycloheptyl-1-(1-propanoylpiperidin-4-yl)urea is sourced from PubChem (CID 143074893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).