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

C34H44N6O5S — CID 44820346

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCOCC2)nc1
InChIInChI=1S/C34H44N6O5S/c1-22-7-9-24(19-25(22)23-8-10-28(36-21-23)45-18-15-39-13-16-44-17-14-39)37-32(43)38-29-26(20-27(46-29)33(2,3)4)30(41)40-12-11-35-31(42)34(40,5)6/h7-10,19-21H,11-18H2,1-6H3,(H,35,42)(H2,37,38,43)
InChIKeyCKFOQZRAAXEBQX-UHFFFAOYSA-N
MW648.83 g/mol
LogP5.12
Rot. Bonds8

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44820346) has the molecular formula C34H44N6O5S and a molecular weight of 648.83 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-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-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
PubChem CID44820346
Molecular FormulaC34H44N6O5S
Molecular Weight648.83 g/mol
Exact Mass648.31
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCOCC2)nc1
InChIInChI=1S/C34H44N6O5S/c1-22-7-9-24(19-25(22)23-8-10-28(36-21-23)45-18-15-39-13-16-44-17-14-39)37-32(43)38-29-26(20-27(46-29)33(2,3)4)30(41)40-12-11-35-31(42)34(40,5)6/h7-10,19-21H,11-18H2,1-6H3,(H,35,42)(H2,37,38,43)
InChIKeyCKFOQZRAAXEBQX-UHFFFAOYSA-N
XLogP5.12
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(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-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (CID 44820346) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-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-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCOCC2)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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is CKFOQZRAAXEBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5S/c1-22-7-9-24(19-25(22)23-8-10-28(36-21-23)45-18-15-39-13-16-44-17-14-39)37-32(43)38-29-26(20-27(46-29)33(2,3)4)30(41)40-12-11-35-31(42)34(40,5)6/h7-10,19-21H,11-18H2,1-6H3,(H,35,42)(H2,37,38,43).
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-morpholin-4-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 648.83 g/mol, XLogP of 5.12, 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-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44820346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).