tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate

C16H30N2O2S — CID 99718881

IUPACtert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N[C@H]2CCCSC2)CC1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-9-4-6-13(8-10-18)17-14-7-5-11-21-12-14/h13-14,17H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyHHBKLBXUOBXECG-KBPBESRZSA-N
MW314.50 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate

tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate (PubChem CID 99718881) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
PubChem CID99718881
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N[C@H]2CCCSC2)CC1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-9-4-6-13(8-10-18)17-14-7-5-11-21-12-14/h13-14,17H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyHHBKLBXUOBXECG-KBPBESRZSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[(2,2-dimethylcyclopentyl)amino]azepane-1-carboxylate
CID 103982462
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
CID 113383770
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate (CID 99718881) is tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N[C@H]2CCCSC2)CC1.
What is the InChIKey of tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate?
The InChIKey is HHBKLBXUOBXECG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-9-4-6-13(8-10-18)17-14-7-5-11-21-12-14/h13-14,17H,4-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate?
tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 99718881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).