N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C23H25Cl2N3O2S2 — CID 11113940

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIInChI=1S/C23H25Cl2N3O2S2/c1-2-30-17-4-6-20-21(12-17)32-23(27-20)31-14-22(29)26-16-7-9-28(10-8-16)13-15-3-5-18(24)19(25)11-15/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,26,29)
InChIKeyDMLMULMWAGUVQC-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.87
Rot. Bonds8

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 11113940) has the molecular formula C23H25Cl2N3O2S2 and a molecular weight of 510.51 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID11113940
Molecular FormulaC23H25Cl2N3O2S2
Molecular Weight510.51 g/mol
Exact Mass509.08
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIInChI=1S/C23H25Cl2N3O2S2/c1-2-30-17-4-6-20-21(12-17)32-23(27-20)31-14-22(29)26-16-7-9-28(10-8-16)13-15-3-5-18(24)19(25)11-15/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,26,29)
InChIKeyDMLMULMWAGUVQC-UHFFFAOYSA-N
XLogP5.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 11113940) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is DMLMULMWAGUVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S2/c1-2-30-17-4-6-20-21(12-17)32-23(27-20)31-14-22(29)26-16-7-9-28(10-8-16)13-15-3-5-18(24)19(25)11-15/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,26,29).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 510.51 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 11113940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).