1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea

C32H37N7O4S — CID 44817857

IUPAC1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
SMILESCc1nnc(CN2CCN(C(=O)c3cc(C(C)(C)C)sc3NC(=O)Nc3ccc(C)c(-c4ccncc4)c3)C(C)(C)C2=O)o1
InChIInChI=1S/C32H37N7O4S/c1-19-8-9-22(16-23(19)21-10-12-33-13-11-21)34-30(42)35-27-24(17-25(44-27)31(3,4)5)28(40)39-15-14-38(29(41)32(39,6)7)18-26-37-36-20(2)43-26/h8-13,16-17H,14-15,18H2,1-7H3,(H2,34,35,42)
InChIKeyIDIHBSUZULRIFA-UHFFFAOYSA-N
MW615.76 g/mol
LogP6.01
Rot. Bonds6

About 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea

1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea (PubChem CID 44817857) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
PubChem CID44817857
Molecular FormulaC32H37N7O4S
Molecular Weight615.76 g/mol
Exact Mass615.26
IUPAC Name1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
SMILESCc1nnc(CN2CCN(C(=O)c3cc(C(C)(C)C)sc3NC(=O)Nc3ccc(C)c(-c4ccncc4)c3)C(C)(C)C2=O)o1
InChIInChI=1S/C32H37N7O4S/c1-19-8-9-22(16-23(19)21-10-12-33-13-11-21)34-30(42)35-27-24(17-25(44-27)31(3,4)5)28(40)39-15-14-38(29(41)32(39,6)7)18-26-37-36-20(2)43-26/h8-13,16-17H,14-15,18H2,1-7H3,(H2,34,35,42)
InChIKeyIDIHBSUZULRIFA-UHFFFAOYSA-N
XLogP6.01
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea (CID 44817857) is 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea is Cc1nnc(CN2CCN(C(=O)c3cc(C(C)(C)C)sc3NC(=O)Nc3ccc(C)c(-c4ccncc4)c3)C(C)(C)C2=O)o1.
What is the InChIKey of 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?
The InChIKey is IDIHBSUZULRIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-19-8-9-22(16-23(19)21-10-12-33-13-11-21)34-30(42)35-27-24(17-25(44-27)31(3,4)5)28(40)39-15-14-38(29(41)32(39,6)7)18-26-37-36-20(2)43-26/h8-13,16-17H,14-15,18H2,1-7H3,(H2,34,35,42).
What are the key properties of 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea?
1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea has a molecular weight of 615.76 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 44817857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).