N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide

C31H35N3O2S — CID 4017017

IUPACN-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide
SMILESCCn1c2ccccc2c2cc(SCC(NC(C)=O)C(=O)N3CCC(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C31H35N3O2S/c1-3-34-29-12-8-7-11-26(29)27-20-25(13-14-30(27)34)37-21-28(32-22(2)35)31(36)33-17-15-24(16-18-33)19-23-9-5-4-6-10-23/h4-14,20,24,28H,3,15-19,21H2,1-2H3,(H,32,35)
InChIKeyGOXVZKZNPZNGEY-UHFFFAOYSA-N
MW513.71 g/mol
LogP5.89
Rot. Bonds8

About N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide

N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide (PubChem CID 4017017) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide
PubChem CID4017017
Molecular FormulaC31H35N3O2S
Molecular Weight513.71 g/mol
Exact Mass513.24
IUPAC NameN-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide
SMILESCCn1c2ccccc2c2cc(SCC(NC(C)=O)C(=O)N3CCC(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C31H35N3O2S/c1-3-34-29-12-8-7-11-26(29)27-20-25(13-14-30(27)34)37-21-28(32-22(2)35)31(36)33-17-15-24(16-18-33)19-23-9-5-4-6-10-23/h4-14,20,24,28H,3,15-19,21H2,1-2H3,(H,32,35)
InChIKeyGOXVZKZNPZNGEY-UHFFFAOYSA-N
XLogP5.89
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-acetamido-3-(9-ethylcarbazol-3-yl)sulfanyl-N-(2-ethylhexyl)propanamide
CID 4211528
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
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CID 22458815
N-[1-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]hexanamide
CID 42703671
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
N-[1-oxo-3-(4-phenylmethoxyphenyl)sulfanyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3923340
N-[1-(azepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4286432
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
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2-(4-benzylpiperidine-1-carbonyl)-5-ethylthieno[3,2-c]quinolin-4-one
CID 20865301
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide (CID 4017017) is N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide is CCn1c2ccccc2c2cc(SCC(NC(C)=O)C(=O)N3CCC(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide?
The InChIKey is GOXVZKZNPZNGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-3-34-29-12-8-7-11-26(29)27-20-25(13-14-30(27)34)37-21-28(32-22(2)35)31(36)33-17-15-24(16-18-33)19-23-9-5-4-6-10-23/h4-14,20,24,28H,3,15-19,21H2,1-2H3,(H,32,35).
What are the key properties of N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide?
N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide has a molecular weight of 513.71 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperidin-1-yl)-3-(9-ethylcarbazol-3-yl)sulfanyl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 4017017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).