1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C18H26ClF3N4OS — CID 147254557

IUPAC1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(N(CNc2ncc(Cl)s2)C2CCCCC2)CC1
InChIInChI=1S/C18H26ClF3N4OS/c19-15-11-23-17(28-15)24-12-26(13-4-2-1-3-5-13)14-6-8-25(9-7-14)16(27)10-18(20,21)22/h11,13-14H,1-10,12H2,(H,23,24)
InChIKeyCNILONFUQWAPGD-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 147254557) has the molecular formula C18H26ClF3N4OS and a molecular weight of 438.95 g/mol. Its IUPAC name is 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID147254557
Molecular FormulaC18H26ClF3N4OS
Molecular Weight438.95 g/mol
Exact Mass438.15
IUPAC Name1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(N(CNc2ncc(Cl)s2)C2CCCCC2)CC1
InChIInChI=1S/C18H26ClF3N4OS/c19-15-11-23-17(28-15)24-12-26(13-4-2-1-3-5-13)14-6-8-25(9-7-14)16(27)10-18(20,21)22/h11,13-14H,1-10,12H2,(H,23,24)
InChIKeyCNILONFUQWAPGD-UHFFFAOYSA-N
XLogP4.74
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 147254557) is 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(N(CNc2ncc(Cl)s2)C2CCCCC2)CC1.
What is the InChIKey of 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is CNILONFUQWAPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF3N4OS/c19-15-11-23-17(28-15)24-12-26(13-4-2-1-3-5-13)14-6-8-25(9-7-14)16(27)10-18(20,21)22/h11,13-14H,1-10,12H2,(H,23,24).
What are the key properties of 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 438.95 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl-cyclohexylamino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 147254557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).