4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine

C16H23N5S — CID 652611

IUPAC4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine
SMILESCC(C)C(c1nnnn1Cc1ccccc1)N1CCSCC1
InChIInChI=1S/C16H23N5S/c1-13(2)15(20-8-10-22-11-9-20)16-17-18-19-21(16)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
InChIKeyGLTCMKZKHZVDCB-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.47
Rot. Bonds5

About 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine

4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine (PubChem CID 652611) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine.

Molecular Properties

Compound Name4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine
PubChem CID652611
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine
SMILESCC(C)C(c1nnnn1Cc1ccccc1)N1CCSCC1
InChIInChI=1S/C16H23N5S/c1-13(2)15(20-8-10-22-11-9-20)16-17-18-19-21(16)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
InChIKeyGLTCMKZKHZVDCB-UHFFFAOYSA-N
XLogP2.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl-[1-(1-tert-butyl-1H-tetrazol-5-yl)-2-methyl-propyl]-thiophen-2-ylmethyl-amine
CID 648935
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
4-[(1-Benzyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-thiomorpholine
CID 645972
1-Cyclopentyl-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 647025
1-Ethyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 647074
2-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-2-methyl-propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 647670
1-Cyclohexyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 650502
4-Benzyl-1-[(1-cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperidine
CID 651241
N-[(1-cyclohexyl-5-tetrazolyl)-thiophen-2-ylmethyl]-N-(phenylmethyl)ethanamine
CID 654196
4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-thiomorpholine
CID 654208
4-[(1-Phenethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-thiomorpholine
CID 655758

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine?
The IUPAC name of 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine (CID 652611) is 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine.
What is the SMILES notation for 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine?
The canonical SMILES for 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine is CC(C)C(c1nnnn1Cc1ccccc1)N1CCSCC1.
What is the InChIKey of 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine?
The InChIKey is GLTCMKZKHZVDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-13(2)15(20-8-10-22-11-9-20)16-17-18-19-21(16)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3.
What are the key properties of 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine?
4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine has a molecular weight of 317.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]thiomorpholine is sourced from PubChem (CID 652611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).