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

C34H45N7O4S — CID 44818574

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCNCC2)nc1
InChIInChI=1S/C34H45N7O4S/c1-22-7-9-24(19-25(22)23-8-10-28(37-21-23)45-18-17-40-14-11-35-12-15-40)38-32(44)39-29-26(20-27(46-29)33(2,3)4)30(42)41-16-13-36-31(43)34(41,5)6/h7-10,19-21,35H,11-18H2,1-6H3,(H,36,43)(H2,38,39,44)
InChIKeySNRBUIAZKKYVSB-UHFFFAOYSA-N
MW647.85 g/mol
LogP4.69
Rot. Bonds8

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44818574) has the molecular formula C34H45N7O4S and a molecular weight of 647.85 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-piperazin-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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
PubChem CID44818574
Molecular FormulaC34H45N7O4S
Molecular Weight647.85 g/mol
Exact Mass647.33
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCNCC2)nc1
InChIInChI=1S/C34H45N7O4S/c1-22-7-9-24(19-25(22)23-8-10-28(37-21-23)45-18-17-40-14-11-35-12-15-40)38-32(44)39-29-26(20-27(46-29)33(2,3)4)30(42)41-16-13-36-31(43)34(41,5)6/h7-10,19-21,35H,11-18H2,1-6H3,(H,36,43)(H2,38,39,44)
InChIKeySNRBUIAZKKYVSB-UHFFFAOYSA-N
XLogP4.69
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.85
LogP ≤ 54.69
H-Bond Donors ≤ 54
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-piperazin-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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea (CID 44818574) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-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-piperazin-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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCNCC2)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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is SNRBUIAZKKYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4S/c1-22-7-9-24(19-25(22)23-8-10-28(37-21-23)45-18-17-40-14-11-35-12-15-40)38-32(44)39-29-26(20-27(46-29)33(2,3)4)30(42)41-16-13-36-31(43)34(41,5)6/h7-10,19-21,35H,11-18H2,1-6H3,(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-piperazin-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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 647.85 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 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-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44818574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).