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

C30H37N5O4S — CID 44819294

IUPAC1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
InChIInChI=1S/C30H37N5O4S/c1-18-9-11-20(15-21(18)19-10-12-24(39-8)31-17-19)32-28(38)33-22-16-23(29(2,3)4)40-25(22)26(36)35-14-13-34(7)27(37)30(35,5)6/h9-12,15-17H,13-14H2,1-8H3,(H2,32,33,38)
InChIKeyMAAKAUUHBBDDCH-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.76
Rot. Bonds5

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

1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 44819294) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
PubChem CID44819294
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
InChIInChI=1S/C30H37N5O4S/c1-18-9-11-20(15-21(18)19-10-12-24(39-8)31-17-19)32-28(38)33-22-16-23(29(2,3)4)40-25(22)26(36)35-14-13-34(7)27(37)30(35,5)6/h9-12,15-17H,13-14H2,1-8H3,(H2,32,33,38)
InChIKeyMAAKAUUHBBDDCH-UHFFFAOYSA-N
XLogP5.76
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 46942443
CID 46942443
CID 46942573
CID 46942573
CID 46948437
CID 46948437
CID 136011698
CID 136011698
CID 44819471
CID 44819471
CID 44819472
CID 44819472
CID 44819636
CID 44819636
CID 44819809
CID 44819809
CID 44819812
CID 44819812
CID 44820347
CID 44820347
CID 59190621
CID 59190621
CID 88899456
CID 88899456

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 44819294) is 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.
What is the InChIKey of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is MAAKAUUHBBDDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-18-9-11-20(15-21(18)19-10-12-24(39-8)31-17-19)32-28(38)33-22-16-23(29(2,3)4)40-25(22)26(36)35-14-13-34(7)27(37)30(35,5)6/h9-12,15-17H,13-14H2,1-8H3,(H2,32,33,38).
What are the key properties of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 563.72 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 44819294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).