1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea

C26H39FN6O2S — CID 144993184

IUPAC1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea
SMILESCC/C=C(\CC1CCCC1)Nc1ccn(CCCCc2nnc(NC(=O)NCC(C)C)s2)c(=O)c1F
InChIInChI=1S/C26H39FN6O2S/c1-4-9-20(16-19-10-5-6-11-19)29-21-13-15-33(24(34)23(21)27)14-8-7-12-22-31-32-26(36-22)30-25(35)28-17-18(2)3/h9,13,15,18-19,29H,4-8,10-12,14,16-17H2,1-3H3,(H2,28,30,32,35)/b20-9+
InChIKeyMOPVMKGFNKHNCD-AWQFTUOYSA-N
MW518.70 g/mol
LogP5.93
Rot. Bonds13

About 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea

1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea (PubChem CID 144993184) has the molecular formula C26H39FN6O2S and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea
PubChem CID144993184
Molecular FormulaC26H39FN6O2S
Molecular Weight518.70 g/mol
Exact Mass518.28
IUPAC Name1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea
SMILESCC/C=C(\CC1CCCC1)Nc1ccn(CCCCc2nnc(NC(=O)NCC(C)C)s2)c(=O)c1F
InChIInChI=1S/C26H39FN6O2S/c1-4-9-20(16-19-10-5-6-11-19)29-21-13-15-33(24(34)23(21)27)14-8-7-12-22-31-32-26(36-22)30-25(35)28-17-18(2)3/h9,13,15,18-19,29H,4-8,10-12,14,16-17H2,1-3H3,(H2,28,30,32,35)/b20-9+
InChIKeyMOPVMKGFNKHNCD-AWQFTUOYSA-N
XLogP5.93
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea (CID 144993184) is 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea is CC/C=C(\CC1CCCC1)Nc1ccn(CCCCc2nnc(NC(=O)NCC(C)C)s2)c(=O)c1F.
What is the InChIKey of 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea?
The InChIKey is MOPVMKGFNKHNCD-AWQFTUOYSA-N. The full InChI is InChI=1S/C26H39FN6O2S/c1-4-9-20(16-19-10-5-6-11-19)29-21-13-15-33(24(34)23(21)27)14-8-7-12-22-31-32-26(36-22)30-25(35)28-17-18(2)3/h9,13,15,18-19,29H,4-8,10-12,14,16-17H2,1-3H3,(H2,28,30,32,35)/b20-9+.
What are the key properties of 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea?
1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea has a molecular weight of 518.70 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-[[(E)-1-cyclopentylpent-2-en-2-yl]amino]-3-fluoro-2-oxo-1-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 144993184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).