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

C35H47N7O4S — CID 44817856

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
SMILESCN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1
InChIInChI=1S/C35H47N7O4S/c1-34(2,3)28-22-27(31(43)42-15-13-36-32(44)35(42,4)5)30(47-28)39-33(45)38-26-10-7-9-24(21-26)25-11-12-29(37-23-25)46-20-8-14-41-18-16-40(6)17-19-41/h7,9-12,21-23H,8,13-20H2,1-6H3,(H,36,44)(H2,38,39,45)
InChIKeyFOXDNIHAQLUMNK-UHFFFAOYSA-N
MW661.87 g/mol
LogP5.12
Rot. Bonds9

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea (PubChem CID 44817856) has the molecular formula C35H47N7O4S and a molecular weight of 661.87 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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
PubChem CID44817856
Molecular FormulaC35H47N7O4S
Molecular Weight661.87 g/mol
Exact Mass661.34
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
SMILESCN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1
InChIInChI=1S/C35H47N7O4S/c1-34(2,3)28-22-27(31(43)42-15-13-36-32(44)35(42,4)5)30(47-28)39-33(45)38-26-10-7-9-24(21-26)25-11-12-29(37-23-25)46-20-8-14-41-18-16-40(6)17-19-41/h7,9-12,21-23H,8,13-20H2,1-6H3,(H,36,44)(H2,38,39,45)
InChIKeyFOXDNIHAQLUMNK-UHFFFAOYSA-N
XLogP5.12
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 55.12
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-[3-[6-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea (CID 44817856) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea is CN1CCN(CCCOc2ccc(-c3cccc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCNC(=O)C4(C)C)c3)cn2)CC1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea?
The InChIKey is FOXDNIHAQLUMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4S/c1-34(2,3)28-22-27(31(43)42-15-13-36-32(44)35(42,4)5)30(47-28)39-33(45)38-26-10-7-9-24(21-26)25-11-12-29(37-23-25)46-20-8-14-41-18-16-40(6)17-19-41/h7,9-12,21-23H,8,13-20H2,1-6H3,(H,36,44)(H2,38,39,45).
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-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea has a molecular weight of 661.87 g/mol, XLogP of 5.12, 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-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44817856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).