N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C18H30F3N5O5S2 — CID 10346498

IUPACN-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NN(CC(=O)N1CSCC1C#N)C1CCC(NS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N5O3S2.C2HF3O2/c1-12(2)18-21(9-16(22)20-11-25-10-15(20)8-17)14-6-4-13(5-7-14)19-26(3,23)24;3-2(4,5)1(6)7/h12-15,18-19H,4-7,9-11H2,1-3H3;(H,6,7)
InChIKeyYSCIJGDIQDGGHU-UHFFFAOYSA-N
MW517.60 g/mol
LogP1.12
Rot. Bonds7

About N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 10346498) has the molecular formula C18H30F3N5O5S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID10346498
Molecular FormulaC18H30F3N5O5S2
Molecular Weight517.60 g/mol
Exact Mass517.16
IUPAC NameN-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NN(CC(=O)N1CSCC1C#N)C1CCC(NS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N5O3S2.C2HF3O2/c1-12(2)18-21(9-16(22)20-11-25-10-15(20)8-17)14-6-4-13(5-7-14)19-26(3,23)24;3-2(4,5)1(6)7/h12-15,18-19H,4-7,9-11H2,1-3H3;(H,6,7)
InChIKeyYSCIJGDIQDGGHU-UHFFFAOYSA-N
XLogP1.12
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 10346498) is N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CC(C)NN(CC(=O)N1CSCC1C#N)C1CCC(NS(C)(=O)=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YSCIJGDIQDGGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3S2.C2HF3O2/c1-12(2)18-21(9-16(22)20-11-25-10-15(20)8-17)14-6-4-13(5-7-14)19-26(3,23)24;3-2(4,5)1(6)7/h12-15,18-19H,4-7,9-11H2,1-3H3;(H,6,7).
What are the key properties of N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.60 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-(propan-2-ylamino)amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10346498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).