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

C34H44N6O4S — CID 44625726

IUPAC1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1
InChIInChI=1S/C34H44N6O4S/c1-22-8-10-24(18-26(22)23-9-11-25(35-20-23)21-39-14-16-44-17-15-39)36-32(43)37-29-27(19-28(45-29)33(2,3)4)30(41)40-13-12-38(7)31(42)34(40,5)6/h8-11,18-20H,12-17,21H2,1-7H3,(H2,36,37,43)
InChIKeyZCTTYJPSHXJNBR-UHFFFAOYSA-N
MW632.83 g/mol
LogP5.59
Rot. Bonds6

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

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (PubChem CID 44625726) has the molecular formula C34H44N6O4S and a molecular weight of 632.83 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
PubChem CID44625726
Molecular FormulaC34H44N6O4S
Molecular Weight632.83 g/mol
Exact Mass632.31
IUPAC Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1
InChIInChI=1S/C34H44N6O4S/c1-22-8-10-24(18-26(22)23-9-11-25(35-20-23)21-39-14-16-44-17-15-39)36-32(43)37-29-27(19-28(45-29)33(2,3)4)30(41)40-13-12-38(7)31(42)34(40,5)6/h8-11,18-20H,12-17,21H2,1-7H3,(H2,36,37,43)
InChIKeyZCTTYJPSHXJNBR-UHFFFAOYSA-N
XLogP5.59
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (CID 44625726) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The InChIKey is ZCTTYJPSHXJNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4S/c1-22-8-10-24(18-26(22)23-9-11-25(35-20-23)21-39-14-16-44-17-15-39)36-32(43)37-29-27(19-28(45-29)33(2,3)4)30(41)40-13-12-38(7)31(42)34(40,5)6/h8-11,18-20H,12-17,21H2,1-7H3,(H2,36,37,43).
What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 632.83 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44625726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).