1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea

C36H42N6O4S — CID 44818210

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCc2ccccn2)nc1
InChIInChI=1S/C36H42N6O4S/c1-23-12-14-26(20-27(23)24-13-15-30(39-22-24)46-19-9-11-25-10-7-8-16-37-25)40-34(45)41-31-28(21-29(47-31)35(2,3)4)32(43)42-18-17-38-33(44)36(42,5)6/h7-8,10,12-16,20-22H,9,11,17-19H2,1-6H3,(H,38,44)(H2,40,41,45)
InChIKeyAXAJEZKZNXVMFF-UHFFFAOYSA-N
MW654.84 g/mol
LogP6.82
Rot. Bonds9

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44818210) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
PubChem CID44818210
Molecular FormulaC36H42N6O4S
Molecular Weight654.84 g/mol
Exact Mass654.30
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCc2ccccn2)nc1
InChIInChI=1S/C36H42N6O4S/c1-23-12-14-26(20-27(23)24-13-15-30(39-22-24)46-19-9-11-25-10-7-8-16-37-25)40-34(45)41-31-28(21-29(47-31)35(2,3)4)32(43)42-18-17-38-33(44)36(42,5)6/h7-8,10,12-16,20-22H,9,11,17-19H2,1-6H3,(H,38,44)(H2,40,41,45)
InChIKeyAXAJEZKZNXVMFF-UHFFFAOYSA-N
XLogP6.82
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea (CID 44818210) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-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-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCc2ccccn2)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is AXAJEZKZNXVMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4S/c1-23-12-14-26(20-27(23)24-13-15-30(39-22-24)46-19-9-11-25-10-7-8-16-37-25)40-34(45)41-31-28(21-29(47-31)35(2,3)4)32(43)42-18-17-38-33(44)36(42,5)6/h7-8,10,12-16,20-22H,9,11,17-19H2,1-6H3,(H,38,44)(H2,40,41,45).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 654.84 g/mol, XLogP of 6.82, 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-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44818210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).