tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate

C17H31N3O3S — CID 114282888

IUPACtert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CNCC2CCCSC2)CC1
InChIInChI=1S/C17H31N3O3S/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15(21)12-18-11-14-5-4-10-24-13-14/h14,18H,4-13H2,1-3H3
InChIKeyYVJYIZQZKHQCGJ-UHFFFAOYSA-N
MW357.52 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate (PubChem CID 114282888) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate
PubChem CID114282888
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Nametert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CNCC2CCCSC2)CC1
InChIInChI=1S/C17H31N3O3S/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15(21)12-18-11-14-5-4-10-24-13-14/h14,18H,4-13H2,1-3H3
InChIKeyYVJYIZQZKHQCGJ-UHFFFAOYSA-N
XLogP1.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyrrolidin-1-yl-2-(thiolan-3-ylmethylamino)ethanone
CID 107132382
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 126824092
tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
CID 95752747
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
CID 99718881
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79697736
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate (CID 114282888) is tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CNCC2CCCSC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is YVJYIZQZKHQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15(21)12-18-11-14-5-4-10-24-13-14/h14,18H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 357.52 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(thian-3-ylmethylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 114282888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).