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

C18H22F3N5O6S2 — CID 156549832

IUPACN-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)co1
InChIInChI=1S/C18H22F3N5O6S2/c1-12-4-5-13(18(19,20)21)10-14(12)22-17-23-15(11-32-17)16(27)24-34(30,31)26-7-3-6-25(8-9-26)33(2,28)29/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,23)(H,24,27)
InChIKeySFXKDDVGRFAUAG-UHFFFAOYSA-N
MW525.53 g/mol
LogP1.69
Rot. Bonds6

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

N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549832) has the molecular formula C18H22F3N5O6S2 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549832
Molecular FormulaC18H22F3N5O6S2
Molecular Weight525.53 g/mol
Exact Mass525.10
IUPAC NameN-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)co1
InChIInChI=1S/C18H22F3N5O6S2/c1-12-4-5-13(18(19,20)21)10-14(12)22-17-23-15(11-32-17)16(27)24-34(30,31)26-7-3-6-25(8-9-26)33(2,28)29/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,23)(H,24,27)
InChIKeySFXKDDVGRFAUAG-UHFFFAOYSA-N
XLogP1.69
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Nlrp3-IN-25
CID 156548931
US20230399319, Example 2-068
CID 156549519
US20230399319, Example 2-069
CID 156549522
US20230399319, Example 2-040
CID 156549535
US20230399319, Example 68
CID 156549577
US20230399319, Example 2-118
CID 156549587
US20230399319, Example 2-036
CID 156549697
US20230399319, Example 2-032
CID 156549700
US20230399319, Example 2-016
CID 156549734
US20230399319, Example 70
CID 156549815
US20230399319, Example 69
CID 156549817
US20230399319, Example 2-003
CID 170442171

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549832) is N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)co1.
What is the InChIKey of N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is SFXKDDVGRFAUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O6S2/c1-12-4-5-13(18(19,20)21)10-14(12)22-17-23-15(11-32-17)16(27)24-34(30,31)26-7-3-6-25(8-9-26)33(2,28)29/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).