1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea

C31H36N8O4S — CID 59190685

IUPAC1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea
SMILESCc1nnc(-c2ccc(-c3cc(NC(=O)Nc4sc(C(C)(C)C)nc4C(=O)N4CCN(C)C(=O)C4(C)C)ccc3C)cn2)o1
InChIInChI=1S/C31H36N8O4S/c1-17-9-11-20(15-21(17)19-10-12-22(32-16-19)24-37-36-18(2)43-24)33-29(42)35-25-23(34-27(44-25)30(3,4)5)26(40)39-14-13-38(8)28(41)31(39,6)7/h9-12,15-16H,13-14H2,1-8H3,(H2,33,35,42)
InChIKeyBVFYKFGXVYQNHF-UHFFFAOYSA-N
MW616.75 g/mol
LogP5.51
Rot. Bonds5

About 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea

1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea (PubChem CID 59190685) has the molecular formula C31H36N8O4S and a molecular weight of 616.75 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea
PubChem CID59190685
Molecular FormulaC31H36N8O4S
Molecular Weight616.75 g/mol
Exact Mass616.26
IUPAC Name1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea
SMILESCc1nnc(-c2ccc(-c3cc(NC(=O)Nc4sc(C(C)(C)C)nc4C(=O)N4CCN(C)C(=O)C4(C)C)ccc3C)cn2)o1
InChIInChI=1S/C31H36N8O4S/c1-17-9-11-20(15-21(17)19-10-12-22(32-16-19)24-37-36-18(2)43-24)33-29(42)35-25-23(34-27(44-25)30(3,4)5)26(40)39-14-13-38(8)28(41)31(39,6)7/h9-12,15-16H,13-14H2,1-8H3,(H2,33,35,42)
InChIKeyBVFYKFGXVYQNHF-UHFFFAOYSA-N
XLogP5.51
TPSA146.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea (CID 59190685) is 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea is Cc1nnc(-c2ccc(-c3cc(NC(=O)Nc4sc(C(C)(C)C)nc4C(=O)N4CCN(C)C(=O)C4(C)C)ccc3C)cn2)o1.
What is the InChIKey of 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea?
The InChIKey is BVFYKFGXVYQNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4S/c1-17-9-11-20(15-21(17)19-10-12-22(32-16-19)24-37-36-18(2)43-24)33-29(42)35-25-23(34-27(44-25)30(3,4)5)26(40)39-14-13-38(8)28(41)31(39,6)7/h9-12,15-16H,13-14H2,1-8H3,(H2,33,35,42).
What are the key properties of 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea?
1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea has a molecular weight of 616.75 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 59190685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).