N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide

C17H18FN5OS — CID 44539703

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide
SMILESCn1nccc1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)n1
InChIInChI=1S/C17H18FN5OS/c1-23-15(5-6-20-23)14-10-25-17(22-14)16(24)21-13(9-19)8-11-3-2-4-12(18)7-11/h2-7,10,13H,8-9,19H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyTXEYIFMJUBTKNE-ZDUSSCGKSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 44539703) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID44539703
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide
SMILESCn1nccc1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)n1
InChIInChI=1S/C17H18FN5OS/c1-23-15(5-6-20-23)14-10-25-17(22-14)16(24)21-13(9-19)8-11-3-2-4-12(18)7-11/h2-7,10,13H,8-9,19H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyTXEYIFMJUBTKNE-ZDUSSCGKSA-N
XLogP1.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide (CID 44539703) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide is Cn1nccc1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)n1.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is TXEYIFMJUBTKNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-23-15(5-6-20-23)14-10-25-17(22-14)16(24)21-13(9-19)8-11-3-2-4-12(18)7-11/h2-7,10,13H,8-9,19H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 44539703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).