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

C32H42N6O4S — CID 44818031

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea
SMILESCN(C)CCCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1
InChIInChI=1S/C32H42N6O4S/c1-31(2,3)25-19-24(28(39)38-16-14-33-29(40)32(38,4)5)27(43-25)36-30(41)35-23-11-8-10-21(18-23)22-12-13-26(34-20-22)42-17-9-15-37(6)7/h8,10-13,18-20H,9,14-17H2,1-7H3,(H,33,40)(H2,35,36,41)
InChIKeyJAJRQEWASWJHPX-UHFFFAOYSA-N
MW606.79 g/mol
LogP5.43
Rot. Bonds9

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea (PubChem CID 44818031) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea
PubChem CID44818031
Molecular FormulaC32H42N6O4S
Molecular Weight606.79 g/mol
Exact Mass606.30
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea
SMILESCN(C)CCCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1
InChIInChI=1S/C32H42N6O4S/c1-31(2,3)25-19-24(28(39)38-16-14-33-29(40)32(38,4)5)27(43-25)36-30(41)35-23-11-8-10-21(18-23)22-12-13-26(34-20-22)42-17-9-15-37(6)7/h8,10-13,18-20H,9,14-17H2,1-7H3,(H,33,40)(H2,35,36,41)
InChIKeyJAJRQEWASWJHPX-UHFFFAOYSA-N
XLogP5.43
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[6-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea (CID 44818031) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea is CN(C)CCCOc1ccc(-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-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea?
The InChIKey is JAJRQEWASWJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S/c1-31(2,3)25-19-24(28(39)38-16-14-33-29(40)32(38,4)5)27(43-25)36-30(41)35-23-11-8-10-21(18-23)22-12-13-26(34-20-22)42-17-9-15-37(6)7/h8,10-13,18-20H,9,14-17H2,1-7H3,(H,33,40)(H2,35,36,41).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea has a molecular weight of 606.79 g/mol, XLogP of 5.43, 9 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-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44818031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).