tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate

C25H39N3O3S — CID 23540176

IUPACtert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
SMILESCN1CCC(C2CCN(C(=O)[C@@H](CSc3ccccc3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H39N3O3S/c1-25(2,3)31-24(30)26-22(18-32-21-8-6-5-7-9-21)23(29)28-16-12-20(13-17-28)19-10-14-27(4)15-11-19/h5-9,19-20,22H,10-18H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyNMXMHWWTPSQVQK-JOCHJYFZSA-N
MW461.67 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate (PubChem CID 23540176) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
PubChem CID23540176
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC Nametert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
SMILESCN1CCC(C2CCN(C(=O)[C@@H](CSc3ccccc3)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H39N3O3S/c1-25(2,3)31-24(30)26-22(18-32-21-8-6-5-7-9-21)23(29)28-16-12-20(13-17-28)19-10-14-27(4)15-11-19/h5-9,19-20,22H,10-18H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyNMXMHWWTPSQVQK-JOCHJYFZSA-N
XLogP4.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(4-methylpiperazin-1-yl)-3-[[(2R)-3-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 167343702
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540172
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
CID 67641487
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 155138068
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 66724319
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate (CID 23540176) is tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate is CN1CCC(C2CCN(C(=O)[C@@H](CSc3ccccc3)NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate?
The InChIKey is NMXMHWWTPSQVQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H39N3O3S/c1-25(2,3)31-24(30)26-22(18-32-21-8-6-5-7-9-21)23(29)28-16-12-20(13-17-28)19-10-14-27(4)15-11-19/h5-9,19-20,22H,10-18H2,1-4H3,(H,26,30)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate has a molecular weight of 461.67 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 23540176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).