1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea

C25H43N5O2S — CID 143760471

IUPAC1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea
SMILESCCc1nc(NC(=O)NCCCSC)c(CC(C)C)cc1C(=O)N1CCN[C@@H](CC(C)C)C1
InChIInChI=1S/C25H43N5O2S/c1-7-22-21(24(31)30-11-10-26-20(16-30)14-18(4)5)15-19(13-17(2)3)23(28-22)29-25(32)27-9-8-12-33-6/h15,17-18,20,26H,7-14,16H2,1-6H3,(H2,27,28,29,32)/t20-/m0/s1
InChIKeyYZDXEKLCBVXFRH-FQEVSTJZSA-N
MW477.72 g/mol
LogP4.18
Rot. Bonds11

About 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea

1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 143760471) has the molecular formula C25H43N5O2S and a molecular weight of 477.72 g/mol. Its IUPAC name is 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea
PubChem CID143760471
Molecular FormulaC25H43N5O2S
Molecular Weight477.72 g/mol
Exact Mass477.31
IUPAC Name1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea
SMILESCCc1nc(NC(=O)NCCCSC)c(CC(C)C)cc1C(=O)N1CCN[C@@H](CC(C)C)C1
InChIInChI=1S/C25H43N5O2S/c1-7-22-21(24(31)30-11-10-26-20(16-30)14-18(4)5)15-19(13-17(2)3)23(28-22)29-25(32)27-9-8-12-33-6/h15,17-18,20,26H,7-14,16H2,1-6H3,(H2,27,28,29,32)/t20-/m0/s1
InChIKeyYZDXEKLCBVXFRH-FQEVSTJZSA-N
XLogP4.18
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea (CID 143760471) is 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea is CCc1nc(NC(=O)NCCCSC)c(CC(C)C)cc1C(=O)N1CCN[C@@H](CC(C)C)C1.
What is the InChIKey of 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is YZDXEKLCBVXFRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H43N5O2S/c1-7-22-21(24(31)30-11-10-26-20(16-30)14-18(4)5)15-19(13-17(2)3)23(28-22)29-25(32)27-9-8-12-33-6/h15,17-18,20,26H,7-14,16H2,1-6H3,(H2,27,28,29,32)/t20-/m0/s1.
What are the key properties of 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea?
1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 477.72 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 143760471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).