1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen

C35H54N6O4S — CID 143942994

IUPAC1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen
SMILESCC.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1C1=CNC(N2CCOCC2)C=C1.[H][H].[H][H]
InChIInChI=1S/C33H44N6O4S.C2H6.2H2/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-28-25(19-26(44-28)32(2,3)4)29(40)39-13-12-37(7)30(41)33(39,5)6;1-2;;/h8-11,18-20,27,34H,12-17H2,1-7H3,(H2,35,36,42);1-2H3;2*1H
InChIKeyYJVRANXAWWZUFJ-UHFFFAOYSA-N
MW654.92 g/mol
LogP6.37
Rot. Bonds5

About 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen (PubChem CID 143942994) has the molecular formula C35H54N6O4S and a molecular weight of 654.92 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen
PubChem CID143942994
Molecular FormulaC35H54N6O4S
Molecular Weight654.92 g/mol
Exact Mass654.39
IUPAC Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen
SMILESCC.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1C1=CNC(N2CCOCC2)C=C1.[H][H].[H][H]
InChIInChI=1S/C33H44N6O4S.C2H6.2H2/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-28-25(19-26(44-28)32(2,3)4)29(40)39-13-12-37(7)30(41)33(39,5)6;1-2;;/h8-11,18-20,27,34H,12-17H2,1-7H3,(H2,35,36,42);1-2H3;2*1H
InChIKeyYJVRANXAWWZUFJ-UHFFFAOYSA-N
XLogP6.37
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen with MolForge

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Related Compounds

1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea
CID 91045576
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
1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
CID 59190658
1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 44817857
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea
CID 59190673
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea
CID 59190608
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
CID 59190677
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea
CID 44819293
1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea
CID 59190685
5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
CID 59190605
1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea
CID 70920178
1-[5-tert-butyl-3-(morpholine-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11712726

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-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen?
The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen (CID 143942994) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen is CC.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1C1=CNC(N2CCOCC2)C=C1.[H][H].[H][H].
What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen?
The InChIKey is YJVRANXAWWZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4S.C2H6.2H2/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-28-25(19-26(44-28)32(2,3)4)29(40)39-13-12-37(7)30(41)33(39,5)6;1-2;;/h8-11,18-20,27,34H,12-17H2,1-7H3,(H2,35,36,42);1-2H3;2*1H.
What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen?
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen has a molecular weight of 654.92 g/mol, XLogP of 6.37, 5 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-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-yl-1,2-dihydropyridin-5-yl)phenyl]urea;ethane;molecular hydrogen is sourced from PubChem (CID 143942994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).