N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide

C29H25F2N5O4S2 — CID 176575385

IUPACN-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
SMILESCOc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(Cc4ccccn4)s3)c(C)c2)c1O
InChIInChI=1S/C29H25F2N5O4S2/c1-17-12-21(33-15-19-6-5-8-24(40-2)27(19)37)16-34-28(17)42(38,39)36-29-35-26(18-9-10-22(30)23(31)13-18)25(41-29)14-20-7-3-4-11-32-20/h3-13,16,33,37H,14-15H2,1-2H3,(H,35,36)
InChIKeyFHWJGIHFHYDPND-UHFFFAOYSA-N
MW609.68 g/mol
LogP5.90
Rot. Bonds10

About N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide

N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (PubChem CID 176575385) has the molecular formula C29H25F2N5O4S2 and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
PubChem CID176575385
Molecular FormulaC29H25F2N5O4S2
Molecular Weight609.68 g/mol
Exact Mass609.13
IUPAC NameN-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
SMILESCOc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(Cc4ccccn4)s3)c(C)c2)c1O
InChIInChI=1S/C29H25F2N5O4S2/c1-17-12-21(33-15-19-6-5-8-24(40-2)27(19)37)16-34-28(17)42(38,39)36-29-35-26(18-9-10-22(30)23(31)13-18)25(41-29)14-20-7-3-4-11-32-20/h3-13,16,33,37H,14-15H2,1-2H3,(H,35,36)
InChIKeyFHWJGIHFHYDPND-UHFFFAOYSA-N
XLogP5.90
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (CID 176575385) is N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is COc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(Cc4ccccn4)s3)c(C)c2)c1O.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
The InChIKey is FHWJGIHFHYDPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O4S2/c1-17-12-21(33-15-19-6-5-8-24(40-2)27(19)37)16-34-28(17)42(38,39)36-29-35-26(18-9-10-22(30)23(31)13-18)25(41-29)14-20-7-3-4-11-32-20/h3-13,16,33,37H,14-15H2,1-2H3,(H,35,36).
What are the key properties of N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide has a molecular weight of 609.68 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is sourced from PubChem (CID 176575385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).