2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide

C21H22F3N7O4S — CID 156548936

IUPAC2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(c3ncccn3)CC2)co1
InChIInChI=1S/C21H22F3N7O4S/c1-14-4-5-15(21(22,23)24)12-16(14)27-20-28-17(13-35-20)18(32)29-36(33,34)31-9-3-8-30(10-11-31)19-25-6-2-7-26-19/h2,4-7,12-13H,3,8-11H2,1H3,(H,27,28)(H,29,32)
InChIKeyWPQHBKXRFZJKPF-UHFFFAOYSA-N
MW525.51 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide

2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide (PubChem CID 156548936) has the molecular formula C21H22F3N7O4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
PubChem CID156548936
Molecular FormulaC21H22F3N7O4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(c3ncccn3)CC2)co1
InChIInChI=1S/C21H22F3N7O4S/c1-14-4-5-15(21(22,23)24)12-16(14)27-20-28-17(13-35-20)18(32)29-36(33,34)31-9-3-8-30(10-11-31)19-25-6-2-7-26-19/h2,4-7,12-13H,3,8-11H2,1H3,(H,27,28)(H,29,32)
InChIKeyWPQHBKXRFZJKPF-UHFFFAOYSA-N
XLogP2.72
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide (CID 156548936) is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(c3ncccn3)CC2)co1.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WPQHBKXRFZJKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4S/c1-14-4-5-15(21(22,23)24)12-16(14)27-20-28-17(13-35-20)18(32)29-36(33,34)31-9-3-8-30(10-11-31)19-25-6-2-7-26-19/h2,4-7,12-13H,3,8-11H2,1H3,(H,27,28)(H,29,32).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156548936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).