(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine

C16H25N5S — CID 124839946

IUPAC(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(N[C@H]5CCSC5)(C4)C2)C3)n1
InChIInChI=1S/C16H25N5S/c1-11-18-20-21(19-11)16-7-12-4-13(8-16)6-15(5-12,10-16)17-14-2-3-22-9-14/h12-14,17H,2-10H2,1H3/t12-,13-,14-,15?,16?/m0/s1
InChIKeyCJIQACGYCMPQKL-QHSYURCPSA-N
MW319.48 g/mol
LogP2.12
Rot. Bonds3

About (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine

(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine (PubChem CID 124839946) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine
PubChem CID124839946
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(N[C@H]5CCSC5)(C4)C2)C3)n1
InChIInChI=1S/C16H25N5S/c1-11-18-20-21(19-11)16-7-12-4-13(8-16)6-15(5-12,10-16)17-14-2-3-22-9-14/h12-14,17H,2-10H2,1H3/t12-,13-,14-,15?,16?/m0/s1
InChIKeyCJIQACGYCMPQKL-QHSYURCPSA-N
XLogP2.12
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine?
The IUPAC name of (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine (CID 124839946) is (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine.
What is the SMILES notation for (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine?
The canonical SMILES for (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine is Cc1nnn(C23C[C@H]4C[C@@H](CC(N[C@H]5CCSC5)(C4)C2)C3)n1.
What is the InChIKey of (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine?
The InChIKey is CJIQACGYCMPQKL-QHSYURCPSA-N. The full InChI is InChI=1S/C16H25N5S/c1-11-18-20-21(19-11)16-7-12-4-13(8-16)6-15(5-12,10-16)17-14-2-3-22-9-14/h12-14,17H,2-10H2,1H3/t12-,13-,14-,15?,16?/m0/s1.
What are the key properties of (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine?
(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine has a molecular weight of 319.48 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine is sourced from PubChem (CID 124839946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).