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

C21H17ClFN3O2S — CID 118935406

IUPACN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)[C@@H](c1ccccc1)N(C(=O)c1cncs1)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C21H17ClFN3O2S/c22-13-8-15-14(16(23)9-13)6-7-17(15)26(21(28)18-10-25-11-29-18)19(20(24)27)12-4-2-1-3-5-12/h1-5,8-11,17,19H,6-7H2,(H2,24,27)/t17-,19-/m1/s1
InChIKeyYOSQHEBYIKMFCU-IEBWSBKVSA-N
MW429.90 g/mol
LogP4.29
Rot. Bonds5

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

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118935406) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 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]-1,3-thiazole-5-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]-1,3-thiazole-5-carboxamide
PubChem CID118935406
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)[C@@H](c1ccccc1)N(C(=O)c1cncs1)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C21H17ClFN3O2S/c22-13-8-15-14(16(23)9-13)6-7-17(15)26(21(28)18-10-25-11-29-18)19(20(24)27)12-4-2-1-3-5-12/h1-5,8-11,17,19H,6-7H2,(H2,24,27)/t17-,19-/m1/s1
InChIKeyYOSQHEBYIKMFCU-IEBWSBKVSA-N
XLogP4.29
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.29
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]-1,3-thiazole-5-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]-1,3-thiazole-5-carboxamide (CID 118935406) is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-5-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]-1,3-thiazole-5-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]-1,3-thiazole-5-carboxamide is NC(=O)[C@@H](c1ccccc1)N(C(=O)c1cncs1)[C@@H]1CCc2c(F)cc(Cl)cc21.
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]-1,3-thiazole-5-carboxamide?
The InChIKey is YOSQHEBYIKMFCU-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c22-13-8-15-14(16(23)9-13)6-7-17(15)26(21(28)18-10-25-11-29-18)19(20(24)27)12-4-2-1-3-5-12/h1-5,8-11,17,19H,6-7H2,(H2,24,27)/t17-,19-/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]-1,3-thiazole-5-carboxamide?
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 4.29, 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]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118935406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).