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

C30H33N5O3S — CID 44819293

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea
SMILESC#Cc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1
InChIInChI=1S/C30H33N5O3S/c1-8-20-12-10-19(17-32-20)22-15-21(11-9-18(22)2)33-28(38)34-25-23(16-24(39-25)29(3,4)5)26(36)35-14-13-31-27(37)30(35,6)7/h1,9-12,15-17H,13-14H2,2-7H3,(H,31,37)(H2,33,34,38)
InChIKeyQBRAVSOESDQPGT-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.39
Rot. Bonds4

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 44819293) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea
PubChem CID44819293
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea
SMILESC#Cc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1
InChIInChI=1S/C30H33N5O3S/c1-8-20-12-10-19(17-32-20)22-15-21(11-9-18(22)2)33-28(38)34-25-23(16-24(39-25)29(3,4)5)26(36)35-14-13-31-27(37)30(35,6)7/h1,9-12,15-17H,13-14H2,2-7H3,(H,31,37)(H2,33,34,38)
InChIKeyQBRAVSOESDQPGT-UHFFFAOYSA-N
XLogP5.39
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-ethynyl-3-pyridinyl)-4-methylphenyl]urea?
The IUPAC name of 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) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]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-ethynyl-3-pyridinyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea is C#Cc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is QBRAVSOESDQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-8-20-12-10-19(17-32-20)22-15-21(11-9-18(22)2)33-28(38)34-25-23(16-24(39-25)29(3,4)5)26(36)35-14-13-31-27(37)30(35,6)7/h1,9-12,15-17H,13-14H2,2-7H3,(H,31,37)(H2,33,34,38).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 543.69 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-ethynyl-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 44819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).