2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide

C23H25FN4O4S2 — CID 138673547

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)c1
InChIInChI=1S/C23H25FN4O4S2/c1-3-18(21-13-33-23(27-21)28-34(30,31)17-6-7-17)22(29)26-20-8-5-14(10-19(20)24)15-9-16(32-4-2)12-25-11-15/h5,8-13,17-18H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyMHQVQFJUAXCMIH-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.78
Rot. Bonds10

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide (PubChem CID 138673547) has the molecular formula C23H25FN4O4S2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide
PubChem CID138673547
Molecular FormulaC23H25FN4O4S2
Molecular Weight504.61 g/mol
Exact Mass504.13
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)c1
InChIInChI=1S/C23H25FN4O4S2/c1-3-18(21-13-33-23(27-21)28-34(30,31)17-6-7-17)22(29)26-20-8-5-14(10-19(20)24)15-9-16(32-4-2)12-25-11-15/h5,8-13,17-18H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyMHQVQFJUAXCMIH-UHFFFAOYSA-N
XLogP4.78
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide (CID 138673547) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide is CCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)c1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide?
The InChIKey is MHQVQFJUAXCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S2/c1-3-18(21-13-33-23(27-21)28-34(30,31)17-6-7-17)22(29)26-20-8-5-14(10-19(20)24)15-9-16(32-4-2)12-25-11-15/h5,8-13,17-18H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide has a molecular weight of 504.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide is sourced from PubChem (CID 138673547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).