tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate

C19H27ClN2O3S — CID 86992667

IUPACtert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClN2O3S/c1-13(26-16-7-5-14(20)6-8-16)17(23)22-11-9-15(10-12-22)21-18(24)25-19(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,21,24)
InChIKeyDIDAVJQRBUSNDM-UHFFFAOYSA-N
MW398.96 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate (PubChem CID 86992667) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate
PubChem CID86992667
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Nametert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClN2O3S/c1-13(26-16-7-5-14(20)6-8-16)17(23)22-11-9-15(10-12-22)21-18(24)25-19(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,21,24)
InChIKeyDIDAVJQRBUSNDM-UHFFFAOYSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
(2R)-2-(4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 883001
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl N-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 56771223
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[(2R)-2-(dimethylamino)-3-methylbutanoyl]piperidin-4-yl]carbamate
CID 95155324
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate (CID 86992667) is tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate is CC(Sc1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate?
The InChIKey is DIDAVJQRBUSNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-13(26-16-7-5-14(20)6-8-16)17(23)22-11-9-15(10-12-22)21-18(24)25-19(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate has a molecular weight of 398.96 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86992667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).