2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide

C16H14F3N5OS — CID 163682545

IUPAC2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1C=CC=C(C(F)(F)F)C1)c1csc(Nc2ccncn2)n1
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)11-3-1-2-10(6-11)7-21-14(25)12-8-26-15(23-12)24-13-4-5-20-9-22-13/h1-5,8-10H,6-7H2,(H,21,25)(H,20,22,23,24)
InChIKeyJMAGOHGCDKFDGC-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.47
Rot. Bonds5

About 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide

2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 163682545) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID163682545
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1C=CC=C(C(F)(F)F)C1)c1csc(Nc2ccncn2)n1
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)11-3-1-2-10(6-11)7-21-14(25)12-8-26-15(23-12)24-13-4-5-20-9-22-13/h1-5,8-10H,6-7H2,(H,21,25)(H,20,22,23,24)
InChIKeyJMAGOHGCDKFDGC-UHFFFAOYSA-N
XLogP3.47
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 163682545) is 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCC1C=CC=C(C(F)(F)F)C1)c1csc(Nc2ccncn2)n1.
What is the InChIKey of 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JMAGOHGCDKFDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS/c17-16(18,19)11-3-1-2-10(6-11)7-21-14(25)12-8-26-15(23-12)24-13-4-5-20-9-22-13/h1-5,8-10H,6-7H2,(H,21,25)(H,20,22,23,24).
What are the key properties of 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide?
2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-4-ylamino)-N-[[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163682545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).