N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide

C20H28N6O3S — CID 146067438

IUPACN-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
SMILESCc1ncsc1CN1CCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2
InChIInChI=1S/C20H28N6O3S/c1-14-18(30-13-22-14)9-25-5-4-20(11-25)12-26-17(10-29-20)16(23-24-26)8-21-19(27)15-2-6-28-7-3-15/h13,15H,2-12H2,1H3,(H,21,27)
InChIKeyAMHLRBIHOCVLMM-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.26
Rot. Bonds5

About N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide

N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide (PubChem CID 146067438) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
PubChem CID146067438
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC NameN-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
SMILESCc1ncsc1CN1CCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2
InChIInChI=1S/C20H28N6O3S/c1-14-18(30-13-22-14)9-25-5-4-20(11-25)12-26-17(10-29-20)16(23-24-26)8-21-19(27)15-2-6-28-7-3-15/h13,15H,2-12H2,1H3,(H,21,27)
InChIKeyAMHLRBIHOCVLMM-UHFFFAOYSA-N
XLogP1.26
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide (CID 146067438) is N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide is Cc1ncsc1CN1CCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2.
What is the InChIKey of N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is AMHLRBIHOCVLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-14-18(30-13-22-14)9-25-5-4-20(11-25)12-26-17(10-29-20)16(23-24-26)8-21-19(27)15-2-6-28-7-3-15/h13,15H,2-12H2,1H3,(H,21,27).
What are the key properties of N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide?
N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 146067438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).