1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea

C28H39N5O3S — CID 53325303

IUPAC1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C28H39N5O3S/c1-2-29-28(36)30-25-24(22-10-6-7-11-23(22)37-25)27(35)33-18-16-31(17-19-33)21-12-14-32(15-13-21)26(34)20-8-4-3-5-9-20/h6-7,10-11,20-21H,2-5,8-9,12-19H2,1H3,(H2,29,30,36)
InChIKeyVPAWMSUGIJLXJR-UHFFFAOYSA-N
MW525.72 g/mol
LogP4.37
Rot. Bonds5

About 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea

1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea (PubChem CID 53325303) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
PubChem CID53325303
Molecular FormulaC28H39N5O3S
Molecular Weight525.72 g/mol
Exact Mass525.28
IUPAC Name1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C28H39N5O3S/c1-2-29-28(36)30-25-24(22-10-6-7-11-23(22)37-25)27(35)33-18-16-31(17-19-33)21-12-14-32(15-13-21)26(34)20-8-4-3-5-9-20/h6-7,10-11,20-21H,2-5,8-9,12-19H2,1H3,(H2,29,30,36)
InChIKeyVPAWMSUGIJLXJR-UHFFFAOYSA-N
XLogP4.37
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
The IUPAC name of 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea (CID 53325303) is 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
The canonical SMILES for 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1.
What is the InChIKey of 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
The InChIKey is VPAWMSUGIJLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-2-29-28(36)30-25-24(22-10-6-7-11-23(22)37-25)27(35)33-18-16-31(17-19-33)21-12-14-32(15-13-21)26(34)20-8-4-3-5-9-20/h6-7,10-11,20-21H,2-5,8-9,12-19H2,1H3,(H2,29,30,36).
What are the key properties of 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea has a molecular weight of 525.72 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea is sourced from PubChem (CID 53325303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).