1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide

C17H19F3N4O3S2 — CID 86895884

IUPAC1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1csc(N2CCCN(C(=O)c3ccccc3NS(=O)(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C17H19F3N4O3S2/c1-12-11-28-16(21-12)24-8-4-7-23(9-10-24)15(25)13-5-2-3-6-14(13)22-29(26,27)17(18,19)20/h2-3,5-6,11,22H,4,7-10H2,1H3
InChIKeyZPOCACBSHUTHAM-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.07
Rot. Bonds4

About 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 86895884) has the molecular formula C17H19F3N4O3S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
PubChem CID86895884
Molecular FormulaC17H19F3N4O3S2
Molecular Weight448.49 g/mol
Exact Mass448.09
IUPAC Name1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1csc(N2CCCN(C(=O)c3ccccc3NS(=O)(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C17H19F3N4O3S2/c1-12-11-28-16(21-12)24-8-4-7-23(9-10-24)15(25)13-5-2-3-6-14(13)22-29(26,27)17(18,19)20/h2-3,5-6,11,22H,4,7-10H2,1H3
InChIKeyZPOCACBSHUTHAM-UHFFFAOYSA-N
XLogP3.07
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide (CID 86895884) is 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide is Cc1csc(N2CCCN(C(=O)c3ccccc3NS(=O)(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is ZPOCACBSHUTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S2/c1-12-11-28-16(21-12)24-8-4-7-23(9-10-24)15(25)13-5-2-3-6-14(13)22-29(26,27)17(18,19)20/h2-3,5-6,11,22H,4,7-10H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 448.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 86895884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).