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

C28H41N5O2S — CID 59421385

IUPACN-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
SMILESCCOc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CCN3CCCC3)CC2)n1
InChIInChI=1S/C28H41N5O2S/c1-2-35-26-11-10-23(22-8-4-3-5-9-22)20-24(26)25-21-36-27(29-25)30-28(34)33-18-16-32(17-19-33)15-14-31-12-6-7-13-31/h10-11,20-22H,2-9,12-19H2,1H3,(H,29,30,34)
InChIKeyIXAYYTAKKULERX-UHFFFAOYSA-N
MW511.74 g/mol
LogP5.50
Rot. Bonds8

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

N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (PubChem CID 59421385) has the molecular formula C28H41N5O2S and a molecular weight of 511.74 g/mol. Its IUPAC name is N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
PubChem CID59421385
Molecular FormulaC28H41N5O2S
Molecular Weight511.74 g/mol
Exact Mass511.30
IUPAC NameN-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
SMILESCCOc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CCN3CCCC3)CC2)n1
InChIInChI=1S/C28H41N5O2S/c1-2-35-26-11-10-23(22-8-4-3-5-9-22)20-24(26)25-21-36-27(29-25)30-28(34)33-18-16-32(17-19-33)15-14-31-12-6-7-13-31/h10-11,20-22H,2-9,12-19H2,1H3,(H,29,30,34)
InChIKeyIXAYYTAKKULERX-UHFFFAOYSA-N
XLogP5.50
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.50
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-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (CID 59421385) is N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is CCOc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CCN3CCCC3)CC2)n1.
What is the InChIKey of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The InChIKey is IXAYYTAKKULERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2S/c1-2-35-26-11-10-23(22-8-4-3-5-9-22)20-24(26)25-21-36-27(29-25)30-28(34)33-18-16-32(17-19-33)15-14-31-12-6-7-13-31/h10-11,20-22H,2-9,12-19H2,1H3,(H,29,30,34).
What are the key properties of N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
N-[4-(5-cyclohexyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 511.74 g/mol, XLogP of 5.50, 8 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-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 59421385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).