N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide

C33H52N6O4S2 — CID 166979210

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide
SMILESCC1CCCN1C(=O)C(NC(=O)CCCCN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1)C(C)(C)C
InChIInChI=1S/C33H52N6O4S2/c1-22-11-10-16-39(22)30(42)28(33(5,6)7)36-25(40)12-8-9-15-38-17-13-23(14-18-38)29(41)37-31-35-20-27(45-31)44-21-26-34-19-24(43-26)32(2,3)4/h19-20,22-23,28H,8-18,21H2,1-7H3,(H,36,40)(H,35,37,41)
InChIKeyXLOJLIZKSANTSG-UHFFFAOYSA-N
MW660.95 g/mol
LogP6.08
Rot. Bonds12

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide (PubChem CID 166979210) has the molecular formula C33H52N6O4S2 and a molecular weight of 660.95 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide
PubChem CID166979210
Molecular FormulaC33H52N6O4S2
Molecular Weight660.95 g/mol
Exact Mass660.35
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide
SMILESCC1CCCN1C(=O)C(NC(=O)CCCCN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1)C(C)(C)C
InChIInChI=1S/C33H52N6O4S2/c1-22-11-10-16-39(22)30(42)28(33(5,6)7)36-25(40)12-8-9-15-38-17-13-23(14-18-38)29(41)37-31-35-20-27(45-31)44-21-26-34-19-24(43-26)32(2,3)4/h19-20,22-23,28H,8-18,21H2,1-7H3,(H,36,40)(H,35,37,41)
InChIKeyXLOJLIZKSANTSG-UHFFFAOYSA-N
XLogP6.08
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide (CID 166979210) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide is CC1CCCN1C(=O)C(NC(=O)CCCCN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1)C(C)(C)C.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide?
The InChIKey is XLOJLIZKSANTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O4S2/c1-22-11-10-16-39(22)30(42)28(33(5,6)7)36-25(40)12-8-9-15-38-17-13-23(14-18-38)29(41)37-31-35-20-27(45-31)44-21-26-34-19-24(43-26)32(2,3)4/h19-20,22-23,28H,8-18,21H2,1-7H3,(H,36,40)(H,35,37,41).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide has a molecular weight of 660.95 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[5-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-5-oxopentyl]piperidine-4-carboxamide is sourced from PubChem (CID 166979210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).