[4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone

C20H32N2OS — CID 75427884

IUPAC[4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(NC(C)CSC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H32N2OS/c1-15-6-8-17(9-7-15)19(23)22-12-10-18(11-13-22)21-16(2)14-24-20(3,4)5/h6-9,16,18,21H,10-14H2,1-5H3
InChIKeyZMGDVAVTUYFAKM-UHFFFAOYSA-N
MW348.56 g/mol
LogP4.11
Rot. Bonds5

About [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone

[4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 75427884) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID75427884
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name[4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(NC(C)CSC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H32N2OS/c1-15-6-8-17(9-7-15)19(23)22-12-10-18(11-13-22)21-16(2)14-24-20(3,4)5/h6-9,16,18,21H,10-14H2,1-5H3
InChIKeyZMGDVAVTUYFAKM-UHFFFAOYSA-N
XLogP4.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]amino]piperidin-1-yl]-(4-methylphenyl)methanone
CID 95127122
4-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 119183945
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
N-[1-(4-methylbenzoyl)piperidin-4-yl]cyclobutanecarboxamide
CID 110820327
N-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558531
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
1-(4-methylbenzoyl)-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 94794763
(4-fluorophenyl)-[4-(4-methylanilino)piperidin-1-yl]methanone
CID 3936684
4-chloro-N-[1-(4-methylbenzoyl)piperidin-4-yl]butanamide
CID 108563549
4-(4-methylphenyl)-4-oxo-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]butanamide
CID 108552084
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805

Frequently Asked Questions

What is the IUPAC name of [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone (CID 75427884) is [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(NC(C)CSC(C)(C)C)CC2)cc1.
What is the InChIKey of [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is ZMGDVAVTUYFAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-15-6-8-17(9-7-15)19(23)22-12-10-18(11-13-22)21-16(2)14-24-20(3,4)5/h6-9,16,18,21H,10-14H2,1-5H3.
What are the key properties of [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone?
[4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 348.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-tert-butylsulfanylpropan-2-ylamino)piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 75427884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).