N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide

C16H13F2N5OS — CID 97002808

IUPACN-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ncn[nH]2)sc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H13F2N5OS/c1-7-13(25-16(21-7)14-19-6-20-23-14)15(24)22-12-5-10(12)9-3-2-8(17)4-11(9)18/h2-4,6,10,12H,5H2,1H3,(H,22,24)(H,19,20,23)/t10-,12+/m0/s1
InChIKeyVIRXECAYSXGVGQ-CMPLNLGQSA-N
MW361.38 g/mol
LogP2.80
Rot. Bonds4

About N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide

N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide (PubChem CID 97002808) has the molecular formula C16H13F2N5OS and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide
PubChem CID97002808
Molecular FormulaC16H13F2N5OS
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC NameN-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ncn[nH]2)sc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H13F2N5OS/c1-7-13(25-16(21-7)14-19-6-20-23-14)15(24)22-12-5-10(12)9-3-2-8(17)4-11(9)18/h2-4,6,10,12H,5H2,1H3,(H,22,24)(H,19,20,23)/t10-,12+/m0/s1
InChIKeyVIRXECAYSXGVGQ-CMPLNLGQSA-N
XLogP2.80
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide (CID 97002808) is N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide is Cc1nc(-c2ncn[nH]2)sc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is VIRXECAYSXGVGQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H13F2N5OS/c1-7-13(25-16(21-7)14-19-6-20-23-14)15(24)22-12-5-10(12)9-3-2-8(17)4-11(9)18/h2-4,6,10,12H,5H2,1H3,(H,22,24)(H,19,20,23)/t10-,12+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide?
N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97002808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).