N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C29H37N3OS — CID 22048888

IUPACN-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(-c4nc(C(C)(C)C)cs4)cc3)CC2)c1
InChIInChI=1S/C29H37N3OS/c1-20(2)27(33)30-25-8-6-7-24(17-25)22-13-15-32(16-14-22)18-21-9-11-23(12-10-21)28-31-26(19-34-28)29(3,4)5/h6-12,17,19-20,22H,13-16,18H2,1-5H3,(H,30,33)
InChIKeyGTGPMWBTTBVYPW-UHFFFAOYSA-N
MW475.70 g/mol
LogP7.08
Rot. Bonds6

About N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048888) has the molecular formula C29H37N3OS and a molecular weight of 475.70 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048888
Molecular FormulaC29H37N3OS
Molecular Weight475.70 g/mol
Exact Mass475.27
IUPAC NameN-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(-c4nc(C(C)(C)C)cs4)cc3)CC2)c1
InChIInChI=1S/C29H37N3OS/c1-20(2)27(33)30-25-8-6-7-24(17-25)22-13-15-32(16-14-22)18-21-9-11-23(12-10-21)28-31-26(19-34-28)29(3,4)5/h6-12,17,19-20,22H,13-16,18H2,1-5H3,(H,30,33)
InChIKeyGTGPMWBTTBVYPW-UHFFFAOYSA-N
XLogP7.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049346
2-methyl-N-[3-[1-[[4-(3H-pyridazin-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 142203769
N-[3-[1-[[3-(4-tert-butylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16756523
2-methyl-N-[3-[1-[[3-(4-methylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 16756522
N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048629
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 58651275
2-(4-chlorophenyl)-2-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]propanamide
CID 10458014
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
N-[3-[1-[[1-(2-chlorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049142
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048888) is N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(-c4nc(C(C)(C)C)cs4)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is GTGPMWBTTBVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3OS/c1-20(2)27(33)30-25-8-6-7-24(17-25)22-13-15-32(16-14-22)18-21-9-11-23(12-10-21)28-31-26(19-34-28)29(3,4)5/h6-12,17,19-20,22H,13-16,18H2,1-5H3,(H,30,33).
What are the key properties of N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 475.70 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).