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

C35H46N6O4S — CID 59190590

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCCCC2)nc1
InChIInChI=1S/C35H46N6O4S/c1-23-10-12-25(20-26(23)24-11-13-29(37-22-24)45-19-18-40-15-8-7-9-16-40)38-33(44)39-30-27(21-28(46-30)34(2,3)4)31(42)41-17-14-36-32(43)35(41,5)6/h10-13,20-22H,7-9,14-19H2,1-6H3,(H,36,43)(H2,38,39,44)
InChIKeyKZQLGOIZCXAACZ-UHFFFAOYSA-N
MW646.86 g/mol
LogP6.28
Rot. Bonds8

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 59190590) has the molecular formula C35H46N6O4S and a molecular weight of 646.86 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-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea
PubChem CID59190590
Molecular FormulaC35H46N6O4S
Molecular Weight646.86 g/mol
Exact Mass646.33
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCCCC2)nc1
InChIInChI=1S/C35H46N6O4S/c1-23-10-12-25(20-26(23)24-11-13-29(37-22-24)45-19-18-40-15-8-7-9-16-40)38-33(44)39-30-27(21-28(46-30)34(2,3)4)31(42)41-17-14-36-32(43)35(41,5)6/h10-13,20-22H,7-9,14-19H2,1-6H3,(H,36,43)(H2,38,39,44)
InChIKeyKZQLGOIZCXAACZ-UHFFFAOYSA-N
XLogP6.28
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea (CID 59190590) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCCCC2)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-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is KZQLGOIZCXAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4S/c1-23-10-12-25(20-26(23)24-11-13-29(37-22-24)45-19-18-40-15-8-7-9-16-40)38-33(44)39-30-27(21-28(46-30)34(2,3)4)31(42)41-17-14-36-32(43)35(41,5)6/h10-13,20-22H,7-9,14-19H2,1-6H3,(H,36,43)(H2,38,39,44).
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-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 646.86 g/mol, XLogP of 6.28, 8 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-(2-piperidin-1-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 59190590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).