O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate

C21H29N3O3S — CID 177363967

IUPACO-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate
SMILESCC(C)(C)OC(=S)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)27-20(28)24-12-10-15(11-13-24)14-4-6-16(7-5-14)22-17-8-9-18(25)23-19(17)26/h4-7,15,17,22H,8-13H2,1-3H3,(H,23,25,26)
InChIKeyDDJKFBRIEFKJDK-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.18
Rot. Bonds3

About O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate

O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate (PubChem CID 177363967) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate
PubChem CID177363967
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameO-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate
SMILESCC(C)(C)OC(=S)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)27-20(28)24-12-10-15(11-13-24)14-4-6-16(7-5-14)22-17-8-9-18(25)23-19(17)26/h4-7,15,17,22H,8-13H2,1-3H3,(H,23,25,26)
InChIKeyDDJKFBRIEFKJDK-UHFFFAOYSA-N
XLogP3.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172591640
tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate
CID 172591957
tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate
CID 164720239
tert-butyl (7R)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octane-4-carboxylate
CID 166116816
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
(3S)-3-(4-piperidin-4-ylanilino)piperidine-2,6-dione
CID 166899562
2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
3-[4-(3-oxocyclobutyl)anilino]piperidine-2,6-dione
CID 166522118
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione
CID 175885718

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate?
The IUPAC name of O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate (CID 177363967) is O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate.
What is the SMILES notation for O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate?
The canonical SMILES for O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate is CC(C)(C)OC(=S)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate?
The InChIKey is DDJKFBRIEFKJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-21(2,3)27-20(28)24-12-10-15(11-13-24)14-4-6-16(7-5-14)22-17-8-9-18(25)23-19(17)26/h4-7,15,17,22H,8-13H2,1-3H3,(H,23,25,26).
What are the key properties of O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate?
O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate has a molecular weight of 403.55 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate is sourced from PubChem (CID 177363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).