4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane

C12H18N2S — CID 97100104

IUPAC4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane
SMILESC[C@@H](c1ccccn1)N1CCCSCC1
InChIInChI=1S/C12H18N2S/c1-11(12-5-2-3-6-13-12)14-7-4-9-15-10-8-14/h2-3,5-6,11H,4,7-10H2,1H3/t11-/m0/s1
InChIKeyRYXPKUSEMRRTMR-NSHDSACASA-N
MW222.36 g/mol
LogP2.58
Rot. Bonds2

About 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane

4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane (PubChem CID 97100104) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane
PubChem CID97100104
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane
SMILESC[C@@H](c1ccccn1)N1CCCSCC1
InChIInChI=1S/C12H18N2S/c1-11(12-5-2-3-6-13-12)14-7-4-9-15-10-8-14/h2-3,5-6,11H,4,7-10H2,1H3/t11-/m0/s1
InChIKeyRYXPKUSEMRRTMR-NSHDSACASA-N
XLogP2.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-pyridin-2-ylethyl)-1,4-diazepane
CID 3815580
N,4-dimethyl-1-(1-pyridin-2-ylethyl)piperidin-4-amine
CID 115304187
1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine
CID 100702759
(1-hydroxycyclohexyl)-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 91660636
1-(azetidin-3-yl)-4-(1-pyridin-2-ylethyl)piperazine
CID 66202131
2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 65055730
3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81490535
(3S)-1-(1-pyridin-2-ylethyl)pyrrolidin-3-ol
CID 71301760
(3S)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolidin-3-ol
CID 86329912
3-ethyl-3-methyl-1-(1-pyridin-2-ylethyl)-1,4-diazepane
CID 64944972
4-methoxy-2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]pyrimidine
CID 146125070
N,N-dimethyl-2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]aniline
CID 110452660

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane?
The IUPAC name of 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane (CID 97100104) is 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane?
The canonical SMILES for 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane is C[C@@H](c1ccccn1)N1CCCSCC1.
What is the InChIKey of 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane?
The InChIKey is RYXPKUSEMRRTMR-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2S/c1-11(12-5-2-3-6-13-12)14-7-4-9-15-10-8-14/h2-3,5-6,11H,4,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane?
4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane has a molecular weight of 222.36 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane is sourced from PubChem (CID 97100104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).