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

C29H34FN5O4S — CID 44819809

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c(F)cc2C)cn1
InChIInChI=1S/C29H34FN5O4S/c1-16-12-20(30)21(13-18(16)17-8-9-23(39-7)32-15-17)33-27(38)34-24-19(14-22(40-24)28(2,3)4)25(36)35-11-10-31-26(37)29(35,5)6/h8-9,12-15H,10-11H2,1-7H3,(H,31,37)(H2,33,34,38)
InChIKeyKFXWHVSZKIABOB-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.56
Rot. Bonds5

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 44819809) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
PubChem CID44819809
Molecular FormulaC29H34FN5O4S
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c(F)cc2C)cn1
InChIInChI=1S/C29H34FN5O4S/c1-16-12-20(30)21(13-18(16)17-8-9-23(39-7)32-15-17)33-27(38)34-24-19(14-22(40-24)28(2,3)4)25(36)35-11-10-31-26(37)29(35,5)6/h8-9,12-15H,10-11H2,1-7H3,(H,31,37)(H2,33,34,38)
InChIKeyKFXWHVSZKIABOB-UHFFFAOYSA-N
XLogP5.56
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[2-fluoro-5-(6-methoxy-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-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 44819809) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-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-[2-fluoro-5-(6-methoxy-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-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c(F)cc2C)cn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is KFXWHVSZKIABOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-16-12-20(30)21(13-18(16)17-8-9-23(39-7)32-15-17)33-27(38)34-24-19(14-22(40-24)28(2,3)4)25(36)35-11-10-31-26(37)29(35,5)6/h8-9,12-15H,10-11H2,1-7H3,(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-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 567.69 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 44819809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).