N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide

C21H29N5O4S — CID 146069749

IUPACN-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)CCc3ccccc3)C1)C2
InChIInChI=1S/C21H29N5O4S/c1-2-12-31(28,29)22-13-18-19-14-30-21(16-26(19)24-23-18)10-11-25(15-21)20(27)9-8-17-6-4-3-5-7-17/h3-7,22H,2,8-16H2,1H3
InChIKeyDFCPPCIQVCYMQC-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.24
Rot. Bonds8

About N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide

N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide (PubChem CID 146069749) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
PubChem CID146069749
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)CCc3ccccc3)C1)C2
InChIInChI=1S/C21H29N5O4S/c1-2-12-31(28,29)22-13-18-19-14-30-21(16-26(19)24-23-18)10-11-25(15-21)20(27)9-8-17-6-4-3-5-7-17/h3-7,22H,2,8-16H2,1H3
InChIKeyDFCPPCIQVCYMQC-UHFFFAOYSA-N
XLogP1.24
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide (CID 146069749) is N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)CCc3ccccc3)C1)C2.
What is the InChIKey of N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is DFCPPCIQVCYMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-2-12-31(28,29)22-13-18-19-14-30-21(16-26(19)24-23-18)10-11-25(15-21)20(27)9-8-17-6-4-3-5-7-17/h3-7,22H,2,8-16H2,1H3.
What are the key properties of N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?
N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 146069749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).