N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide

C21H37N5OS — CID 9279822

IUPACN-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1c(C)n(C2CCCC2)c(=S)n1CN1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H37N5OS/c1-16-17(2)26(18-8-6-7-9-18)20(28)25(16)15-24-12-10-23(11-13-24)14-19(27)22-21(3,4)5/h18H,6-15H2,1-5H3,(H,22,27)
InChIKeyLKQYOMNJGKZCNR-UHFFFAOYSA-N
MW407.63 g/mol
LogP3.24
Rot. Bonds5

About N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9279822) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9279822
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC NameN-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1c(C)n(C2CCCC2)c(=S)n1CN1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H37N5OS/c1-16-17(2)26(18-8-6-7-9-18)20(28)25(16)15-24-12-10-23(11-13-24)14-19(27)22-21(3,4)5/h18H,6-15H2,1-5H3,(H,22,27)
InChIKeyLKQYOMNJGKZCNR-UHFFFAOYSA-N
XLogP3.24
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide (CID 9279822) is N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide is Cc1c(C)n(C2CCCC2)c(=S)n1CN1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is LKQYOMNJGKZCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-16-17(2)26(18-8-6-7-9-18)20(28)25(16)15-24-12-10-23(11-13-24)14-19(27)22-21(3,4)5/h18H,6-15H2,1-5H3,(H,22,27).
What are the key properties of N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 407.63 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).