(2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide

C24H27ClF2N4O4S — CID 163390650

IUPAC(2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide
SMILESCC/C=C/C(C(=O)Nc1nnc(OC[C@@H]2CCOC2)s1)=C(\C=C(C)C)c1cc(Cl)ncc1OC(F)F
InChIInChI=1S/C24H27ClF2N4O4S/c1-4-5-6-16(17(9-14(2)3)18-10-20(25)28-11-19(18)35-22(26)27)21(32)29-23-30-31-24(36-23)34-13-15-7-8-33-12-15/h5-6,9-11,15,22H,4,7-8,12-13H2,1-3H3,(H,29,30,32)/b6-5+,17-16-/t15-/m1/s1
InChIKeyJOBQOTMIUDROOE-RDFPBWRISA-N
MW541.02 g/mol
LogP5.93
Rot. Bonds11

About (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide

(2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide (PubChem CID 163390650) has the molecular formula C24H27ClF2N4O4S and a molecular weight of 541.02 g/mol. Its IUPAC name is (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide
PubChem CID163390650
Molecular FormulaC24H27ClF2N4O4S
Molecular Weight541.02 g/mol
Exact Mass540.14
IUPAC Name(2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide
SMILESCC/C=C/C(C(=O)Nc1nnc(OC[C@@H]2CCOC2)s1)=C(\C=C(C)C)c1cc(Cl)ncc1OC(F)F
InChIInChI=1S/C24H27ClF2N4O4S/c1-4-5-6-16(17(9-14(2)3)18-10-20(25)28-11-19(18)35-22(26)27)21(32)29-23-30-31-24(36-23)34-13-15-7-8-33-12-15/h5-6,9-11,15,22H,4,7-8,12-13H2,1-3H3,(H,29,30,32)/b6-5+,17-16-/t15-/m1/s1
InChIKeyJOBQOTMIUDROOE-RDFPBWRISA-N
XLogP5.93
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide?
The IUPAC name of (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide (CID 163390650) is (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide?
The canonical SMILES for (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide is CC/C=C/C(C(=O)Nc1nnc(OC[C@@H]2CCOC2)s1)=C(\C=C(C)C)c1cc(Cl)ncc1OC(F)F.
What is the InChIKey of (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide?
The InChIKey is JOBQOTMIUDROOE-RDFPBWRISA-N. The full InChI is InChI=1S/C24H27ClF2N4O4S/c1-4-5-6-16(17(9-14(2)3)18-10-20(25)28-11-19(18)35-22(26)27)21(32)29-23-30-31-24(36-23)34-13-15-7-8-33-12-15/h5-6,9-11,15,22H,4,7-8,12-13H2,1-3H3,(H,29,30,32)/b6-5+,17-16-/t15-/m1/s1.
What are the key properties of (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide?
(2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide has a molecular weight of 541.02 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]hexa-2,4-dienamide is sourced from PubChem (CID 163390650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).