1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea

C35H46N6O4S — CID 44818039

IUPAC1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
SMILESCCC(C)(C)c1cc(C(=O)N2CCN(C)C(=O)C2(C)C)c(NC(=O)Nc2ccc(C)c(-c3ccc(CN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C35H46N6O4S/c1-8-34(3,4)29-20-28(31(42)41-14-13-39(7)32(43)35(41,5)6)30(46-29)38-33(44)37-25-11-9-23(2)27(19-25)24-10-12-26(36-21-24)22-40-15-17-45-18-16-40/h9-12,19-21H,8,13-18,22H2,1-7H3,(H2,37,38,44)
InChIKeyOAZLSGRJNIEIFC-UHFFFAOYSA-N
MW646.86 g/mol
LogP5.98
Rot. Bonds8

About 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea

1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (PubChem CID 44818039) has the molecular formula C35H46N6O4S and a molecular weight of 646.86 g/mol. Its IUPAC name is 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
PubChem CID44818039
Molecular FormulaC35H46N6O4S
Molecular Weight646.86 g/mol
Exact Mass646.33
IUPAC Name1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
SMILESCCC(C)(C)c1cc(C(=O)N2CCN(C)C(=O)C2(C)C)c(NC(=O)Nc2ccc(C)c(-c3ccc(CN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C35H46N6O4S/c1-8-34(3,4)29-20-28(31(42)41-14-13-39(7)32(43)35(41,5)6)30(46-29)38-33(44)37-25-11-9-23(2)27(19-25)24-10-12-26(36-21-24)22-40-15-17-45-18-16-40/h9-12,19-21H,8,13-18,22H2,1-7H3,(H2,37,38,44)
InChIKeyOAZLSGRJNIEIFC-UHFFFAOYSA-N
XLogP5.98
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (CID 44818039) is 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is CCC(C)(C)c1cc(C(=O)N2CCN(C)C(=O)C2(C)C)c(NC(=O)Nc2ccc(C)c(-c3ccc(CN4CCOCC4)nc3)c2)s1.
What is the InChIKey of 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The InChIKey is OAZLSGRJNIEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4S/c1-8-34(3,4)29-20-28(31(42)41-14-13-39(7)32(43)35(41,5)6)30(46-29)38-33(44)37-25-11-9-23(2)27(19-25)24-10-12-26(36-21-24)22-40-15-17-45-18-16-40/h9-12,19-21H,8,13-18,22H2,1-7H3,(H2,37,38,44).
What are the key properties of 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 646.86 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylbutan-2-yl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44818039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).