N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C29H42N4OS — CID 58651275

IUPACN-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NC(=S)NC(C)(C)C)c3ccccc3)CC2)c1
InChIInChI=1S/C29H42N4OS/c1-21(2)27(34)30-25-13-9-12-24(20-25)22-14-17-33(18-15-22)19-16-26(23-10-7-6-8-11-23)31-28(35)32-29(3,4)5/h6-13,20-22,26H,14-19H2,1-5H3,(H,30,34)(H2,31,32,35)/t26-/m0/s1
InChIKeyYDEGABBQKJKIMM-SANMLTNESA-N
MW494.75 g/mol
LogP5.85
Rot. Bonds8

About N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 58651275) has the molecular formula C29H42N4OS and a molecular weight of 494.75 g/mol. Its IUPAC name is N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID58651275
Molecular FormulaC29H42N4OS
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC NameN-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NC(=S)NC(C)(C)C)c3ccccc3)CC2)c1
InChIInChI=1S/C29H42N4OS/c1-21(2)27(34)30-25-13-9-12-24(20-25)22-14-17-33(18-15-22)19-16-26(23-10-7-6-8-11-23)31-28(35)32-29(3,4)5/h6-13,20-22,26H,14-19H2,1-5H3,(H,30,34)(H2,31,32,35)/t26-/m0/s1
InChIKeyYDEGABBQKJKIMM-SANMLTNESA-N
XLogP5.85
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
CID 58651288
2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
CID 22049038
2,4-difluoro-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 22048779
2,4-difluoro-N-[(1S)-3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 58651302
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[3-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049081
N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 58651294
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049169
1-(4-chlorophenyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]-3-propylpyrazole-4-carboxamide
CID 22049320
2-(4-fluorophenyl)-5-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylpentanoate
CID 22725373
N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89382966

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 58651275) is N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NC(=S)NC(C)(C)C)c3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is YDEGABBQKJKIMM-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N4OS/c1-21(2)27(34)30-25-13-9-12-24(20-25)22-14-17-33(18-15-22)19-16-26(23-10-7-6-8-11-23)31-28(35)32-29(3,4)5/h6-13,20-22,26H,14-19H2,1-5H3,(H,30,34)(H2,31,32,35)/t26-/m0/s1.
What are the key properties of N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 494.75 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 58651275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).