N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide

C22H19ClFN3O2S — CID 87055538

IUPACN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1scnc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C22H19ClFN3O2S/c1-12-19(26-11-30-12)22(29)27(20(21(25)28)13-5-3-2-4-6-13)18-8-7-15-16(18)9-14(23)10-17(15)24/h2-6,9-11,18,20H,7-8H2,1H3,(H2,25,28)/t18-,20-/m1/s1
InChIKeyDQFKXLHASPNBNY-UYAOXDASSA-N
MW443.93 g/mol
LogP4.60
Rot. Bonds5

About N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 87055538) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID87055538
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1scnc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C22H19ClFN3O2S/c1-12-19(26-11-30-12)22(29)27(20(21(25)28)13-5-3-2-4-6-13)18-8-7-15-16(18)9-14(23)10-17(15)24/h2-6,9-11,18,20H,7-8H2,1H3,(H2,25,28)/t18-,20-/m1/s1
InChIKeyDQFKXLHASPNBNY-UYAOXDASSA-N
XLogP4.60
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide (CID 87055538) is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide is Cc1scnc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1.
What is the InChIKey of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is DQFKXLHASPNBNY-UYAOXDASSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-12-19(26-11-30-12)22(29)27(20(21(25)28)13-5-3-2-4-6-13)18-8-7-15-16(18)9-14(23)10-17(15)24/h2-6,9-11,18,20H,7-8H2,1H3,(H2,25,28)/t18-,20-/m1/s1.
What are the key properties of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide?
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87055538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).