N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

C29H42N6O2S — CID 72713858

IUPACN-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1
InChIInChI=1S/C29H42N6O2S/c1-20(9-13-30-28(36)27-21(2)31-19-32-22(27)3)33-14-10-25(11-15-33)35-26(23-12-16-38-18-23)17-34(29(35)37)24-7-5-4-6-8-24/h12,16,18-20,24-26H,4-11,13-15,17H2,1-3H3,(H,30,36)
InChIKeyMSLNBTSKWRGVMU-UHFFFAOYSA-N
MW538.76 g/mol
LogP4.94
Rot. Bonds8

About N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 72713858) has the molecular formula C29H42N6O2S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID72713858
Molecular FormulaC29H42N6O2S
Molecular Weight538.76 g/mol
Exact Mass538.31
IUPAC NameN-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1
InChIInChI=1S/C29H42N6O2S/c1-20(9-13-30-28(36)27-21(2)31-19-32-22(27)3)33-14-10-25(11-15-33)35-26(23-12-16-38-18-23)17-34(29(35)37)24-7-5-4-6-8-24/h12,16,18-20,24-26H,4-11,13-15,17H2,1-3H3,(H,30,36)
InChIKeyMSLNBTSKWRGVMU-UHFFFAOYSA-N
XLogP4.94
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 72713858) is N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1.
What is the InChIKey of N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is MSLNBTSKWRGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2S/c1-20(9-13-30-28(36)27-21(2)31-19-32-22(27)3)33-14-10-25(11-15-33)35-26(23-12-16-38-18-23)17-34(29(35)37)24-7-5-4-6-8-24/h12,16,18-20,24-26H,4-11,13-15,17H2,1-3H3,(H,30,36).
What are the key properties of N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 72713858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).