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

C33H44N6O4S — CID 44818391

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN(C)C)nc1
InChIInChI=1S/C33H44N6O4S/c1-21-10-12-23(18-24(21)22-11-13-27(35-20-22)43-17-9-15-38(7)8)36-31(42)37-28-25(19-26(44-28)32(2,3)4)29(40)39-16-14-34-30(41)33(39,5)6/h10-13,18-20H,9,14-17H2,1-8H3,(H,34,41)(H2,36,37,42)
InChIKeySBWJZMGFNVUNIW-UHFFFAOYSA-N
MW620.82 g/mol
LogP5.74
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]-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea (PubChem CID 44818391) has the molecular formula C33H44N6O4S and a molecular weight of 620.82 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]-4-methylphenyl]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]-4-methylphenyl]urea
PubChem CID44818391
Molecular FormulaC33H44N6O4S
Molecular Weight620.82 g/mol
Exact Mass620.31
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN(C)C)nc1
InChIInChI=1S/C33H44N6O4S/c1-21-10-12-23(18-24(21)22-11-13-27(35-20-22)43-17-9-15-38(7)8)36-31(42)37-28-25(19-26(44-28)32(2,3)4)29(40)39-16-14-34-30(41)33(39,5)6/h10-13,18-20H,9,14-17H2,1-8H3,(H,34,41)(H2,36,37,42)
InChIKeySBWJZMGFNVUNIW-UHFFFAOYSA-N
XLogP5.74
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 55.74
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]-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-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea (CID 44818391) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN(C)C)nc1.
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]-4-methylphenyl]urea?
The InChIKey is SBWJZMGFNVUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4S/c1-21-10-12-23(18-24(21)22-11-13-27(35-20-22)43-17-9-15-38(7)8)36-31(42)37-28-25(19-26(44-28)32(2,3)4)29(40)39-16-14-34-30(41)33(39,5)6/h10-13,18-20H,9,14-17H2,1-8H3,(H,34,41)(H2,36,37,42).
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]-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea has a molecular weight of 620.82 g/mol, XLogP of 5.74, 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]-4-methylphenyl]urea is sourced from PubChem (CID 44818391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).