4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile

C15H27N3O2S — CID 22972927

IUPAC4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile
SMILESCC(C)(C)NC1(C#N)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C15H27N3O2S/c1-14(2,3)17-15(12-16)6-8-18(9-7-15)13-4-10-21(19,20)11-5-13/h13,17H,4-11H2,1-3H3
InChIKeyXWFLMOCDYCHAMB-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.31
Rot. Bonds2

About 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile

4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile (PubChem CID 22972927) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile
PubChem CID22972927
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile
SMILESCC(C)(C)NC1(C#N)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C15H27N3O2S/c1-14(2,3)17-15(12-16)6-8-18(9-7-15)13-4-10-21(19,20)11-5-13/h13,17H,4-11H2,1-3H3
InChIKeyXWFLMOCDYCHAMB-UHFFFAOYSA-N
XLogP1.31
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(tert-butylamino)-1-cyclohexylpyrrolidine-3-carbonitrile;methane
CID 158595715
1-(tert-butylamino)cyclopentane-1-carbonitrile
CID 20825324
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625049
4-(tert-butylamino)-1-ethylpiperidine-4-carbonitrile
CID 22972970
1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
CID 117007905
1-butyl-4-(tert-butylamino)piperidine-4-carbonitrile
CID 22972962
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid
CID 114284650
4-(tert-butylamino)-1-[3-(dimethylamino)propyl]piperidine-4-carbonitrile
CID 22972948
1-cyclopropyl-3-(prop-2-enylamino)pyrrolidine-3-carbonitrile
CID 62976028
4-(4-tert-butylcyclohexyl)-1,4-thiazinane 1,1-dioxide
CID 58394776
2-amino-N-[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 141050932

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile (CID 22972927) is 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile is CC(C)(C)NC1(C#N)CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile?
The InChIKey is XWFLMOCDYCHAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-14(2,3)17-15(12-16)6-8-18(9-7-15)13-4-10-21(19,20)11-5-13/h13,17H,4-11H2,1-3H3.
What are the key properties of 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile?
4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile has a molecular weight of 313.47 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 22972927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).