1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea

C33H43N5O3S — CID 59190589

IUPAC1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)C2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1
InChIInChI=1S/C33H43N5O3S/c1-19(2)17-35-27-12-10-21(18-36-27)23-15-22(11-9-20(23)3)37-31(41)38-29-24(16-26(42-29)32(4,5)6)28(39)25-13-14-34-30(40)33(25,7)8/h9-12,15-16,18-19,25H,13-14,17H2,1-8H3,(H,34,40)(H,35,36)(H2,37,38,41)
InChIKeyHENPUWDSGNLVGX-UHFFFAOYSA-N
MW589.81 g/mol
LogP7.47
Rot. Bonds8

About 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea

1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea (PubChem CID 59190589) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea
PubChem CID59190589
Molecular FormulaC33H43N5O3S
Molecular Weight589.81 g/mol
Exact Mass589.31
IUPAC Name1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)C2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1
InChIInChI=1S/C33H43N5O3S/c1-19(2)17-35-27-12-10-21(18-36-27)23-15-22(11-9-20(23)3)37-31(41)38-29-24(16-26(42-29)32(4,5)6)28(39)25-13-14-34-30(40)33(25,7)8/h9-12,15-16,18-19,25H,13-14,17H2,1-8H3,(H,34,40)(H,35,36)(H2,37,38,41)
InChIKeyHENPUWDSGNLVGX-UHFFFAOYSA-N
XLogP7.47
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea (CID 59190589) is 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)C2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea?
The InChIKey is HENPUWDSGNLVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3S/c1-19(2)17-35-27-12-10-21(18-36-27)23-15-22(11-9-20(23)3)37-31(41)38-29-24(16-26(42-29)32(4,5)6)28(39)25-13-14-34-30(40)33(25,7)8/h9-12,15-16,18-19,25H,13-14,17H2,1-8H3,(H,34,40)(H,35,36)(H2,37,38,41).
What are the key properties of 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea has a molecular weight of 589.81 g/mol, XLogP of 7.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 59190589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).