N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide

C17H17ClFN5OS — CID 44555830

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide
SMILESCn1ncc(Cl)c1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)n1
InChIInChI=1S/C17H17ClFN5OS/c1-24-15(13(18)8-21-24)14-9-26-17(23-14)16(25)22-12(7-20)6-10-3-2-4-11(19)5-10/h2-5,8-9,12H,6-7,20H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyNQDKTCSPVHVLDJ-LBPRGKRZSA-N
MW393.88 g/mol
LogP2.64
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide (PubChem CID 44555830) has the molecular formula C17H17ClFN5OS and a molecular weight of 393.88 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide
PubChem CID44555830
Molecular FormulaC17H17ClFN5OS
Molecular Weight393.88 g/mol
Exact Mass393.08
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide
SMILESCn1ncc(Cl)c1-c1csc(C(=O)N[C@H](CN)Cc2cccc(F)c2)n1
InChIInChI=1S/C17H17ClFN5OS/c1-24-15(13(18)8-21-24)14-9-26-17(23-14)16(25)22-12(7-20)6-10-3-2-4-11(19)5-10/h2-5,8-9,12H,6-7,20H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyNQDKTCSPVHVLDJ-LBPRGKRZSA-N
XLogP2.64
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.64
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-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide (CID 44555830) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide is Cn1ncc(Cl)c1-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-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is NQDKTCSPVHVLDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClFN5OS/c1-24-15(13(18)8-21-24)14-9-26-17(23-14)16(25)22-12(7-20)6-10-3-2-4-11(19)5-10/h2-5,8-9,12H,6-7,20H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 2.64, 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-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 44555830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).