4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide

C28H26N6O3S — CID 171792002

IUPAC4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
SMILESCc1cc(C(O)C(=O)Nc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C28H26N6O3S/c1-16-10-18(26(35)28(37)33-25-14-38-15-29-25)8-9-20(16)27(36)31-17(2)22-11-24(19-12-30-34(3)13-19)32-23-7-5-4-6-21(22)23/h4-15,17,26,35H,1-3H3,(H,31,36)(H,33,37)/t17-,26?/m1/s1
InChIKeyLGTUQKBUINUWBS-SIHBAMTISA-N
MW526.62 g/mol
LogP4.56
Rot. Bonds7

About 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide

4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide (PubChem CID 171792002) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
PubChem CID171792002
Molecular FormulaC28H26N6O3S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Name4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
SMILESCc1cc(C(O)C(=O)Nc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C28H26N6O3S/c1-16-10-18(26(35)28(37)33-25-14-38-15-29-25)8-9-20(16)27(36)31-17(2)22-11-24(19-12-30-34(3)13-19)32-23-7-5-4-6-21(22)23/h4-15,17,26,35H,1-3H3,(H,31,36)(H,33,37)/t17-,26?/m1/s1
InChIKeyLGTUQKBUINUWBS-SIHBAMTISA-N
XLogP4.56
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The IUPAC name of 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide (CID 171792002) is 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide.
What is the SMILES notation for 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The canonical SMILES for 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide is Cc1cc(C(O)C(=O)Nc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.
What is the InChIKey of 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The InChIKey is LGTUQKBUINUWBS-SIHBAMTISA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-16-10-18(26(35)28(37)33-25-14-38-15-29-25)8-9-20(16)27(36)31-17(2)22-11-24(19-12-30-34(3)13-19)32-23-7-5-4-6-21(22)23/h4-15,17,26,35H,1-3H3,(H,31,36)(H,33,37)/t17-,26?/m1/s1.
What are the key properties of 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide has a molecular weight of 526.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-oxo-2-(1,3-thiazol-4-ylamino)ethyl]-2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide is sourced from PubChem (CID 171792002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).