(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine

C15H21N5O2S — CID 97108380

IUPAC(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESC[C@@H](NCC1CCS(=O)(=O)CC1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H21N5O2S/c1-12(16-10-13-6-8-23(21,22)9-7-13)14-2-4-15(5-3-14)20-11-17-18-19-20/h2-5,11-13,16H,6-10H2,1H3/t12-/m1/s1
InChIKeyUPAHNYQNHRWRLM-GFCCVEGCSA-N
MW335.43 g/mol
LogP1.14
Rot. Bonds5

About (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine

(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine (PubChem CID 97108380) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
PubChem CID97108380
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESC[C@@H](NCC1CCS(=O)(=O)CC1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H21N5O2S/c1-12(16-10-13-6-8-23(21,22)9-7-13)14-2-4-15(5-3-14)20-11-17-18-19-20/h2-5,11-13,16H,6-10H2,1H3/t12-/m1/s1
InChIKeyUPAHNYQNHRWRLM-GFCCVEGCSA-N
XLogP1.14
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
CID 97323461
1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961145
N,N-dimethyl-4-[[1-[4-(tetrazol-1-yl)phenyl]ethylamino]methyl]-1,3-thiazol-2-amine
CID 75428486
1-ethyl-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclobutan-1-amine
CID 97338475
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
N-[2-(2,4-difluorophenoxy)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 84589164
(2R)-2-[4-(tetrazol-1-yl)phenyl]propanoic acid
CID 124637262
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 41049758
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 84595996
2-(cyclopropylmethylamino)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 61261084
1-[(4-chlorophenyl)methoxy]-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol
CID 138961166

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine (CID 97108380) is (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine is C[C@@H](NCC1CCS(=O)(=O)CC1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The InChIKey is UPAHNYQNHRWRLM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-12(16-10-13-6-8-23(21,22)9-7-13)14-2-4-15(5-3-14)20-11-17-18-19-20/h2-5,11-13,16H,6-10H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine has a molecular weight of 335.43 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 97108380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).