N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

C17H21N5O3S — CID 9437476

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N5O3S/c1-11(12-6-7-14-15(8-12)25-10-24-14)18-16(23)9-26-17-19-20-21-22(17)13-4-2-3-5-13/h6-8,11,13H,2-5,9-10H2,1H3,(H,18,23)/t11-/m1/s1
InChIKeyGAKXAJADTJNLRL-LLVKDONJSA-N
MW375.45 g/mol
LogP2.49
Rot. Bonds6

About N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (PubChem CID 9437476) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
PubChem CID9437476
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N5O3S/c1-11(12-6-7-14-15(8-12)25-10-24-14)18-16(23)9-26-17-19-20-21-22(17)13-4-2-3-5-13/h6-8,11,13H,2-5,9-10H2,1H3,(H,18,23)/t11-/m1/s1
InChIKeyGAKXAJADTJNLRL-LLVKDONJSA-N
XLogP2.49
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40702766
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 17413002
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204376
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 42930954
N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 46403946
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 47124185
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 42884380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529770
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (CID 9437476) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is C[C@@H](NC(=O)CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is GAKXAJADTJNLRL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-11(12-6-7-14-15(8-12)25-10-24-14)18-16(23)9-26-17-19-20-21-22(17)13-4-2-3-5-13/h6-8,11,13H,2-5,9-10H2,1H3,(H,18,23)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 375.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 9437476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).