tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate

C27H44N4O3S — CID 164556964

IUPACtert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)c2cccc(C3CCN(CC4CCNCC4)CC3)c2)CC1
InChIInChI=1S/C27H44N4O3S/c1-27(2,3)34-26(32)29-24-11-17-31(18-12-24)35(33)25-6-4-5-23(19-25)22-9-15-30(16-10-22)20-21-7-13-28-14-8-21/h4-6,19,21-22,24,28H,7-18,20H2,1-3H3,(H,29,32)
InChIKeyHRNSVOXZLAEDQU-UHFFFAOYSA-N
MW504.74 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate (PubChem CID 164556964) has the molecular formula C27H44N4O3S and a molecular weight of 504.74 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate
PubChem CID164556964
Molecular FormulaC27H44N4O3S
Molecular Weight504.74 g/mol
Exact Mass504.31
IUPAC Nametert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)c2cccc(C3CCN(CC4CCNCC4)CC3)c2)CC1
InChIInChI=1S/C27H44N4O3S/c1-27(2,3)34-26(32)29-24-11-17-31(18-12-24)35(33)25-6-4-5-23(19-25)22-9-15-30(16-10-22)20-21-7-13-28-14-8-21/h4-6,19,21-22,24,28H,7-18,20H2,1-3H3,(H,29,32)
InChIKeyHRNSVOXZLAEDQU-UHFFFAOYSA-N
XLogP3.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
CID 178004407
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde
CID 158414348
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
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CID 169102186
tert-butyl N-[1-[4-(azetidin-3-yloxy)phenyl]sulfinylpiperidin-4-yl]carbamate
CID 164556939
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CID 158787705
tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
CID 174271214
tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate
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tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate (CID 164556964) is tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)c2cccc(C3CCN(CC4CCNCC4)CC3)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate?
The InChIKey is HRNSVOXZLAEDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O3S/c1-27(2,3)34-26(32)29-24-11-17-31(18-12-24)35(33)25-6-4-5-23(19-25)22-9-15-30(16-10-22)20-21-7-13-28-14-8-21/h4-6,19,21-22,24,28H,7-18,20H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate has a molecular weight of 504.74 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[1-(piperidin-4-ylmethyl)piperidin-4-yl]phenyl]sulfinylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164556964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).