1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea

C36H50N6O3S — CID 91512536

IUPAC1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea
SMILESCCCN(CCC)Cc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)nc1
InChIInChI=1S/C36H50N6O3S/c1-10-16-41(17-11-2)23-25-13-15-29(37-22-25)27-20-26(14-12-24(27)3)38-34(45)39-31-28(21-30(46-31)35(4,5)6)32(43)42-19-18-40(9)33(44)36(42,7)8/h12-15,20-22H,10-11,16-19,23H2,1-9H3,(H2,38,39,45)
InChIKeyRLNBFLGQPHFKIA-UHFFFAOYSA-N
MW646.90 g/mol
LogP7.37
Rot. Bonds10

About 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea (PubChem CID 91512536) has the molecular formula C36H50N6O3S and a molecular weight of 646.90 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea
PubChem CID91512536
Molecular FormulaC36H50N6O3S
Molecular Weight646.90 g/mol
Exact Mass646.37
IUPAC Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea
SMILESCCCN(CCC)Cc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)nc1
InChIInChI=1S/C36H50N6O3S/c1-10-16-41(17-11-2)23-25-13-15-29(37-22-25)27-20-26(14-12-24(27)3)38-34(45)39-31-28(21-30(46-31)35(4,5)6)32(43)42-19-18-40(9)33(44)36(42,7)8/h12-15,20-22H,10-11,16-19,23H2,1-9H3,(H2,38,39,45)
InChIKeyRLNBFLGQPHFKIA-UHFFFAOYSA-N
XLogP7.37
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.90
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea (CID 91512536) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea is CCCN(CCC)Cc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea?
The InChIKey is RLNBFLGQPHFKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O3S/c1-10-16-41(17-11-2)23-25-13-15-29(37-22-25)27-20-26(14-12-24(27)3)38-34(45)39-31-28(21-30(46-31)35(4,5)6)32(43)42-19-18-40(9)33(44)36(42,7)8/h12-15,20-22H,10-11,16-19,23H2,1-9H3,(H2,38,39,45).
What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea has a molecular weight of 646.90 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[5-[(dipropylamino)methyl]-2-pyridinyl]-4-methylphenyl]urea is sourced from PubChem (CID 91512536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).