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

C31H40N6O4S — CID 44818209

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea
SMILESCN(C)CCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1
InChIInChI=1S/C31H40N6O4S/c1-30(2,3)24-18-23(27(38)37-14-13-32-28(39)31(37,4)5)26(42-24)35-29(40)34-22-10-8-9-20(17-22)21-11-12-25(33-19-21)41-16-15-36(6)7/h8-12,17-19H,13-16H2,1-7H3,(H,32,39)(H2,34,35,40)
InChIKeyHQLNPVHMFRTDMY-UHFFFAOYSA-N
MW592.77 g/mol
LogP5.04
Rot. Bonds8

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea (PubChem CID 44818209) has the molecular formula C31H40N6O4S and a molecular weight of 592.77 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-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea
PubChem CID44818209
Molecular FormulaC31H40N6O4S
Molecular Weight592.77 g/mol
Exact Mass592.28
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea
SMILESCN(C)CCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1
InChIInChI=1S/C31H40N6O4S/c1-30(2,3)24-18-23(27(38)37-14-13-32-28(39)31(37,4)5)26(42-24)35-29(40)34-22-10-8-9-20(17-22)21-11-12-25(33-19-21)41-16-15-36(6)7/h8-12,17-19H,13-16H2,1-7H3,(H,32,39)(H2,34,35,40)
InChIKeyHQLNPVHMFRTDMY-UHFFFAOYSA-N
XLogP5.04
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea (CID 44818209) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea is CN(C)CCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea?
The InChIKey is HQLNPVHMFRTDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4S/c1-30(2,3)24-18-23(27(38)37-14-13-32-28(39)31(37,4)5)26(42-24)35-29(40)34-22-10-8-9-20(17-22)21-11-12-25(33-19-21)41-16-15-36(6)7/h8-12,17-19H,13-16H2,1-7H3,(H,32,39)(H2,34,35,40).
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-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea has a molecular weight of 592.77 g/mol, XLogP of 5.04, 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-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44818209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).