N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide

C26H37N5O3S2 — CID 118418568

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide
SMILESC=CC(=O)N1CCCC(CN(C(=O)C2CCNCC2)c2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIInChI=1S/C26H37N5O3S2/c1-5-22(32)30-12-6-7-18(15-30)16-31(24(33)19-8-10-27-11-9-19)25-29-14-23(36-25)35-17-21-28-13-20(34-21)26(2,3)4/h5,13-14,18-19,27H,1,6-12,15-17H2,2-4H3
InChIKeyIIGNXYRCIKBVJN-UHFFFAOYSA-N
MW531.75 g/mol
LogP4.48
Rot. Bonds8

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide (PubChem CID 118418568) has the molecular formula C26H37N5O3S2 and a molecular weight of 531.75 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide
PubChem CID118418568
Molecular FormulaC26H37N5O3S2
Molecular Weight531.75 g/mol
Exact Mass531.23
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide
SMILESC=CC(=O)N1CCCC(CN(C(=O)C2CCNCC2)c2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIInChI=1S/C26H37N5O3S2/c1-5-22(32)30-12-6-7-18(15-30)16-31(24(33)19-8-10-27-11-9-19)25-29-14-23(36-25)35-17-21-28-13-20(34-21)26(2,3)4/h5,13-14,18-19,27H,1,6-12,15-17H2,2-4H3
InChIKeyIIGNXYRCIKBVJN-UHFFFAOYSA-N
XLogP4.48
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide (CID 118418568) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]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]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide is C=CC(=O)N1CCCC(CN(C(=O)C2CCNCC2)c2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide?
The InChIKey is IIGNXYRCIKBVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S2/c1-5-22(32)30-12-6-7-18(15-30)16-31(24(33)19-8-10-27-11-9-19)25-29-14-23(36-25)35-17-21-28-13-20(34-21)26(2,3)4/h5,13-14,18-19,27H,1,6-12,15-17H2,2-4H3.
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide has a molecular weight of 531.75 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-[(1-prop-2-enoylpiperidin-3-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 118418568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).