2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C22H27N5O2S2 — CID 146641044

IUPAC2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)Cn1cc(-c2cnsc2)cc(NC2CCC(c3nc(C(N)=O)cs3)CC2)c1=O
InChIInChI=1S/C22H27N5O2S2/c1-13(2)9-27-10-15(16-8-24-31-11-16)7-18(22(27)29)25-17-5-3-14(4-6-17)21-26-19(12-30-21)20(23)28/h7-8,10-14,17,25H,3-6,9H2,1-2H3,(H2,23,28)
InChIKeyLIKDYBNXSORPLU-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.32
Rot. Bonds7

About 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 146641044) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID146641044
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC Name2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)Cn1cc(-c2cnsc2)cc(NC2CCC(c3nc(C(N)=O)cs3)CC2)c1=O
InChIInChI=1S/C22H27N5O2S2/c1-13(2)9-27-10-15(16-8-24-31-11-16)7-18(22(27)29)25-17-5-3-14(4-6-17)21-26-19(12-30-21)20(23)28/h7-8,10-14,17,25H,3-6,9H2,1-2H3,(H2,23,28)
InChIKeyLIKDYBNXSORPLU-UHFFFAOYSA-N
XLogP4.32
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 146641044) is 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is CC(C)Cn1cc(-c2cnsc2)cc(NC2CCC(c3nc(C(N)=O)cs3)CC2)c1=O.
What is the InChIKey of 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LIKDYBNXSORPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-13(2)9-27-10-15(16-8-24-31-11-16)7-18(22(27)29)25-17-5-3-14(4-6-17)21-26-19(12-30-21)20(23)28/h7-8,10-14,17,25H,3-6,9H2,1-2H3,(H2,23,28).
What are the key properties of 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 457.63 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-methylpropyl)-2-oxo-5-(1,2-thiazol-4-yl)-3-pyridinyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146641044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).