N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

C29H43N5O2S — CID 59421368

IUPACN-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
SMILESCCOc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CC3CCN(C)CC3)CC2)n1
InChIInChI=1S/C29H43N5O2S/c1-3-36-27-10-9-24(23-7-5-4-6-8-23)19-25(27)26-21-37-28(30-26)31-29(35)34-17-15-33(16-18-34)20-22-11-13-32(2)14-12-22/h9-10,19,21-23H,3-8,11-18,20H2,1-2H3,(H,30,31,35)
InChIKeyMMJXKJHVUURBCX-UHFFFAOYSA-N
MW525.76 g/mol
LogP5.75
Rot. Bonds7

About N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 59421368) has the molecular formula C29H43N5O2S and a molecular weight of 525.76 g/mol. Its IUPAC name is N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
PubChem CID59421368
Molecular FormulaC29H43N5O2S
Molecular Weight525.76 g/mol
Exact Mass525.31
IUPAC NameN-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
SMILESCCOc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CC3CCN(C)CC3)CC2)n1
InChIInChI=1S/C29H43N5O2S/c1-3-36-27-10-9-24(23-7-5-4-6-8-23)19-25(27)26-21-37-28(30-26)31-29(35)34-17-15-33(16-18-34)20-22-11-13-32(2)14-12-22/h9-10,19,21-23H,3-8,11-18,20H2,1-2H3,(H,30,31,35)
InChIKeyMMJXKJHVUURBCX-UHFFFAOYSA-N
XLogP5.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide (CID 59421368) is N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide is CCOc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CC3CCN(C)CC3)CC2)n1.
What is the InChIKey of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is MMJXKJHVUURBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O2S/c1-3-36-27-10-9-24(23-7-5-4-6-8-23)19-25(27)26-21-37-28(30-26)31-29(35)34-17-15-33(16-18-34)20-22-11-13-32(2)14-12-22/h9-10,19,21-23H,3-8,11-18,20H2,1-2H3,(H,30,31,35).
What are the key properties of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide?
N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 525.76 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 59421368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).