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

C34H44N6O5S — CID 44820511

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C34H44N6O5S/c1-33(2,3)27-21-26(30(41)40-14-12-35-31(42)34(40,4)5)29(46-27)38-32(43)37-25-9-6-8-23(20-25)24-10-11-28(36-22-24)45-17-7-13-39-15-18-44-19-16-39/h6,8-11,20-22H,7,12-19H2,1-5H3,(H,35,42)(H2,37,38,43)
InChIKeyNSCVCDGSVYKYMZ-UHFFFAOYSA-N
MW648.83 g/mol
LogP5.20
Rot. Bonds9

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44820511) 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-[3-[6-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
PubChem CID44820511
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-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C34H44N6O5S/c1-33(2,3)27-21-26(30(41)40-14-12-35-31(42)34(40,4)5)29(46-27)38-32(43)37-25-9-6-8-23(20-25)24-10-11-28(36-22-24)45-17-7-13-39-15-18-44-19-16-39/h6,8-11,20-22H,7,12-19H2,1-5H3,(H,35,42)(H2,37,38,43)
InChIKeyNSCVCDGSVYKYMZ-UHFFFAOYSA-N
XLogP5.20
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-[6-(3-morpholin-4-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-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea (CID 44820511) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-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-[3-[6-(3-morpholin-4-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-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCN4CCOCC4)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-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is NSCVCDGSVYKYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5S/c1-33(2,3)27-21-26(30(41)40-14-12-35-31(42)34(40,4)5)29(46-27)38-32(43)37-25-9-6-8-23(20-25)24-10-11-28(36-22-24)45-17-7-13-39-15-18-44-19-16-39/h6,8-11,20-22H,7,12-19H2,1-5H3,(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-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 648.83 g/mol, XLogP of 5.20, 9 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-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44820511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).