1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea

C35H40N6O4S — CID 44820514

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1
InChIInChI=1S/C35H40N6O4S/c1-34(2,3)28-21-27(31(42)41-18-17-37-32(43)35(41,4)5)30(46-28)40-33(44)39-26-12-8-10-23(20-26)24-14-15-29(38-22-24)45-19-9-13-25-11-6-7-16-36-25/h6-8,10-12,14-16,20-22H,9,13,17-19H2,1-5H3,(H,37,43)(H2,39,40,44)
InChIKeyVKUFIKDNJBQIMF-UHFFFAOYSA-N
MW640.81 g/mol
LogP6.51
Rot. Bonds9

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44820514) has the molecular formula C35H40N6O4S and a molecular weight of 640.81 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
PubChem CID44820514
Molecular FormulaC35H40N6O4S
Molecular Weight640.81 g/mol
Exact Mass640.28
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1
InChIInChI=1S/C35H40N6O4S/c1-34(2,3)28-21-27(31(42)41-18-17-37-32(43)35(41,4)5)30(46-28)40-33(44)39-26-12-8-10-23(20-26)24-14-15-29(38-22-24)45-19-9-13-25-11-6-7-16-36-25/h6-8,10-12,14-16,20-22H,9,13,17-19H2,1-5H3,(H,37,43)(H2,39,40,44)
InChIKeyVKUFIKDNJBQIMF-UHFFFAOYSA-N
XLogP6.51
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea (CID 44820514) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCc4ccccn4)nc3)c2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is VKUFIKDNJBQIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4S/c1-34(2,3)28-21-27(31(42)41-18-17-37-32(43)35(41,4)5)30(46-28)40-33(44)39-26-12-8-10-23(20-26)24-14-15-29(38-22-24)45-19-9-13-25-11-6-7-16-36-25/h6-8,10-12,14-16,20-22H,9,13,17-19H2,1-5H3,(H,37,43)(H2,39,40,44).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 640.81 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44820514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).