N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine

C14H19N5O2S — CID 75471431

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C14H19N5O2S/c1-11(15-9-14-3-2-8-22(14,20)21)12-4-6-13(7-5-12)19-10-16-17-18-19/h4-7,10-11,14-15H,2-3,8-9H2,1H3
InChIKeyYPUGAJXNCXJVRY-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.89
Rot. Bonds5

About N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine

N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine (PubChem CID 75471431) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
PubChem CID75471431
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C14H19N5O2S/c1-11(15-9-14-3-2-8-22(14,20)21)12-4-6-13(7-5-12)19-10-16-17-18-19/h4-7,10-11,14-15H,2-3,8-9H2,1H3
InChIKeyYPUGAJXNCXJVRY-UHFFFAOYSA-N
XLogP0.89
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 97108380
4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
CID 97103592
1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043492
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103583
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961145
cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
CID 97323461
1-ethyl-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclobutan-1-amine
CID 97338475
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-(5-ethylfuran-2-yl)ethanamine
CID 97103611

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine (CID 75471431) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine is CC(NCC1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The InChIKey is YPUGAJXNCXJVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-11(15-9-14-3-2-8-22(14,20)21)12-4-6-13(7-5-12)19-10-16-17-18-19/h4-7,10-11,14-15H,2-3,8-9H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine has a molecular weight of 321.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 75471431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).