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

C33H42N6O5S — CID 44820345

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C33H42N6O5S/c1-32(2,3)26-20-25(29(40)39-12-11-34-30(41)33(39,4)5)28(45-26)37-31(42)36-24-8-6-7-22(19-24)23-9-10-27(35-21-23)44-18-15-38-13-16-43-17-14-38/h6-10,19-21H,11-18H2,1-5H3,(H,34,41)(H2,36,37,42)
InChIKeyYAKXQCMVXATZFL-UHFFFAOYSA-N
MW634.80 g/mol
LogP4.81
Rot. Bonds8

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44820345) has the molecular formula C33H42N6O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
PubChem CID44820345
Molecular FormulaC33H42N6O5S
Molecular Weight634.80 g/mol
Exact Mass634.29
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C33H42N6O5S/c1-32(2,3)26-20-25(29(40)39-12-11-34-30(41)33(39,4)5)28(45-26)37-31(42)36-24-8-6-7-22(19-24)23-9-10-27(35-21-23)44-18-15-38-13-16-43-17-14-38/h6-10,19-21H,11-18H2,1-5H3,(H,34,41)(H2,36,37,42)
InChIKeyYAKXQCMVXATZFL-UHFFFAOYSA-N
XLogP4.81
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-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-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (CID 44820345) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-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-[3-[6-(2-morpholin-4-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-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCN4CCOCC4)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-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is YAKXQCMVXATZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5S/c1-32(2,3)26-20-25(29(40)39-12-11-34-30(41)33(39,4)5)28(45-26)37-31(42)36-24-8-6-7-22(19-24)23-9-10-27(35-21-23)44-18-15-38-13-16-43-17-14-38/h6-10,19-21H,11-18H2,1-5H3,(H,34,41)(H2,36,37,42).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 634.80 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44820345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).