N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide

C38H46N4O3S — CID 166724129

About N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide

N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide (PubChem CID 166724129) has the molecular formula C38H46N4O3S and a molecular weight of 638.88 g/mol. Its IUPAC name is N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
• PubChem CID: 166724129
• Molecular Formula: C38H46N4O3S
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.33
• IUPAC Name: N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
• SMILES: CCC(=O)NC[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccccc4)cc3)C2)CC1
• InChI: InChI=1S/C38H46N4O3S/c1-2-37(43)40-24-30-10-9-15-36(30)38(28-39,31-11-5-3-6-12-31)32-20-22-41(23-21-32)25-29-26-42(27-29)33-16-18-35(19-17-33)46(44,45)34-13-7-4-8-14-34/h3-8,11-14,16-19,29-30,32,36H,2,9-10,15,20-27H2,1H3,(H,40,43)/t30-,36+,38?/m1/s1
• InChIKey: HKPCNTUOFAUUCQ-PNMLKZSBSA-N
• XLogP: 6.07
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide?

The IUPAC name of N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide (CID 166724129) is N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide.

What is the SMILES notation for N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide?

The canonical SMILES for N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide is CCC(=O)NC[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccccc4)cc3)C2)CC1.

What is the InChIKey of N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide?

The InChIKey is HKPCNTUOFAUUCQ-PNMLKZSBSA-N. The full InChI is InChI=1S/C38H46N4O3S/c1-2-37(43)40-24-30-10-9-15-36(30)38(28-39,31-11-5-3-6-12-31)32-20-22-41(23-21-32)25-29-26-42(27-29)33-16-18-35(19-17-33)46(44,45)34-13-7-4-8-14-34/h3-8,11-14,16-19,29-30,32,36H,2,9-10,15,20-27H2,1H3,(H,40,43)/t30-,36+,38?/m1/s1.

What are the key properties of N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide?

N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide has a molecular weight of 638.88 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide is sourced from PubChem (CID 166724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).