N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide

C21H23N3O2S — CID 172887807

IUPACN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C21H23N3O2S/c1-3-19(25)24-9-7-21(8-10-24)12-17(21)20(26)23-16-6-4-5-15(11-16)18-13-27-14(2)22-18/h3-6,11,13,17H,1,7-10,12H2,2H3,(H,23,26)
InChIKeyBMORESJASCVMMC-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.87
Rot. Bonds4

About N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 172887807) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID172887807
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C21H23N3O2S/c1-3-19(25)24-9-7-21(8-10-24)12-17(21)20(26)23-16-6-4-5-15(11-16)18-13-27-14(2)22-18/h3-6,11,13,17H,1,7-10,12H2,2H3,(H,23,26)
InChIKeyBMORESJASCVMMC-UHFFFAOYSA-N
XLogP3.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide (CID 172887807) is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide is C=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(-c2csc(C)n2)c1.
What is the InChIKey of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BMORESJASCVMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-19(25)24-9-7-21(8-10-24)12-17(21)20(26)23-16-6-4-5-15(11-16)18-13-27-14(2)22-18/h3-6,11,13,17H,1,7-10,12H2,2H3,(H,23,26).
What are the key properties of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide?
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-prop-2-enoyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172887807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).