N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide

C21H22N4O3S2 — CID 137358277

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIInChI=1S/C21H22N4O3S2/c1-5-16(26)24-14-8-6-7-13(9-14)19(27)25-20-23-11-18(30-20)29-12-17-22-10-15(28-17)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,24,26)(H,23,25,27)
InChIKeyHMAJGFYNRRZUJX-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.10
Rot. Bonds7

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide (PubChem CID 137358277) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide
PubChem CID137358277
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIInChI=1S/C21H22N4O3S2/c1-5-16(26)24-14-8-6-7-13(9-14)19(27)25-20-23-11-18(30-20)29-12-17-22-10-15(28-17)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,24,26)(H,23,25,27)
InChIKeyHMAJGFYNRRZUJX-UHFFFAOYSA-N
XLogP5.10
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide (CID 137358277) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)Nc2ncc(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]-3-(prop-2-enoylamino)benzamide?
The InChIKey is HMAJGFYNRRZUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-5-16(26)24-14-8-6-7-13(9-14)19(27)25-20-23-11-18(30-20)29-12-17-22-10-15(28-17)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 442.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 137358277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).