4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid

C25H30N4O6S2 — CID 130383849

IUPAC4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid
SMILESCOc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C25H30N4O6S2/c1-14-11-18(24(30)31)5-6-20(14)29-37(32,33)21-12-19(13-26-23(21)34-4)22-16(3)28-25(36-22)27-15(2)17-7-9-35-10-8-17/h5-6,11-13,15,17,29H,7-10H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyFYZSUKFQEXNFFU-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.56
Rot. Bonds9

About 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid

4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid (PubChem CID 130383849) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid
PubChem CID130383849
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC Name4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid
SMILESCOc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C25H30N4O6S2/c1-14-11-18(24(30)31)5-6-20(14)29-37(32,33)21-12-19(13-26-23(21)34-4)22-16(3)28-25(36-22)27-15(2)17-7-9-35-10-8-17/h5-6,11-13,15,17,29H,7-10H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyFYZSUKFQEXNFFU-UHFFFAOYSA-N
XLogP4.56
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid (CID 130383849) is 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid is COc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid?
The InChIKey is FYZSUKFQEXNFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-14-11-18(24(30)31)5-6-20(14)29-37(32,33)21-12-19(13-26-23(21)34-4)22-16(3)28-25(36-22)27-15(2)17-7-9-35-10-8-17/h5-6,11-13,15,17,29H,7-10H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid?
4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid has a molecular weight of 546.67 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 130383849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).