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

C35H46N6O5S — CID 44820512

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN2CCOCC2)nc1
InChIInChI=1S/C35H46N6O5S/c1-23-8-10-25(20-26(23)24-9-11-29(37-22-24)46-17-7-13-40-15-18-45-19-16-40)38-33(44)39-30-27(21-28(47-30)34(2,3)4)31(42)41-14-12-36-32(43)35(41,5)6/h8-11,20-22H,7,12-19H2,1-6H3,(H,36,43)(H2,38,39,44)
InChIKeyJTRAWRHWQJVZHR-UHFFFAOYSA-N
MW662.86 g/mol
LogP5.51
Rot. Bonds9

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea (PubChem CID 44820512) has the molecular formula C35H46N6O5S and a molecular weight of 662.86 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
PubChem CID44820512
Molecular FormulaC35H46N6O5S
Molecular Weight662.86 g/mol
Exact Mass662.33
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN2CCOCC2)nc1
InChIInChI=1S/C35H46N6O5S/c1-23-8-10-25(20-26(23)24-9-11-29(37-22-24)46-17-7-13-40-15-18-45-19-16-40)38-33(44)39-30-27(21-28(47-30)34(2,3)4)31(42)41-14-12-36-32(43)35(41,5)6/h8-11,20-22H,7,12-19H2,1-6H3,(H,36,43)(H2,38,39,44)
InChIKeyJTRAWRHWQJVZHR-UHFFFAOYSA-N
XLogP5.51
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 55.51
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-[4-methyl-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-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea (CID 44820512) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-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-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN2CCOCC2)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is JTRAWRHWQJVZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O5S/c1-23-8-10-25(20-26(23)24-9-11-29(37-22-24)46-17-7-13-40-15-18-45-19-16-40)38-33(44)39-30-27(21-28(47-30)34(2,3)4)31(42)41-14-12-36-32(43)35(41,5)6/h8-11,20-22H,7,12-19H2,1-6H3,(H,36,43)(H2,38,39,44).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-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-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 662.86 g/mol, XLogP of 5.51, 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-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44820512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).