(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide

C25H33ClN4OS — CID 3006325

IUPAC(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide
SMILESCC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H33ClN4OS/c1-18(2)23(29-25(32)28-22-6-4-3-5-7-22)24(31)27-16-19-12-14-30(15-13-19)17-20-8-10-21(26)11-9-20/h3-11,18-19,23H,12-17H2,1-2H3,(H,27,31)(H2,28,29,32)/t23-/m0/s1
InChIKeyOOGSMCKKSMOUIB-QHCPKHFHSA-N
MW473.09 g/mol
LogP4.68
Rot. Bonds8

About (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide

(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide (PubChem CID 3006325) has the molecular formula C25H33ClN4OS and a molecular weight of 473.09 g/mol. Its IUPAC name is (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide
PubChem CID3006325
Molecular FormulaC25H33ClN4OS
Molecular Weight473.09 g/mol
Exact Mass472.21
IUPAC Name(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide
SMILESCC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H33ClN4OS/c1-18(2)23(29-25(32)28-22-6-4-3-5-7-22)24(31)27-16-19-12-14-30(15-13-19)17-20-8-10-21(26)11-9-20/h3-11,18-19,23H,12-17H2,1-2H3,(H,27,31)(H2,28,29,32)/t23-/m0/s1
InChIKeyOOGSMCKKSMOUIB-QHCPKHFHSA-N
XLogP4.68
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.09
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide?
The IUPAC name of (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide (CID 3006325) is (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide.
What is the SMILES notation for (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide?
The canonical SMILES for (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide is CC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide?
The InChIKey is OOGSMCKKSMOUIB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33ClN4OS/c1-18(2)23(29-25(32)28-22-6-4-3-5-7-22)24(31)27-16-19-12-14-30(15-13-19)17-20-8-10-21(26)11-9-20/h3-11,18-19,23H,12-17H2,1-2H3,(H,27,31)(H2,28,29,32)/t23-/m0/s1.
What are the key properties of (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide?
(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide has a molecular weight of 473.09 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide is sourced from PubChem (CID 3006325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).