N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C20H23ClN2OS2 — CID 611990

IUPACN-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2OS2/c21-15-1-2-17-16(6-15)23-19(26-17)25-10-18(24)22-11-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24)
InChIKeyPCAJPLINOITFRY-UHFFFAOYSA-N
MW407.00 g/mol
LogP5.37
Rot. Bonds5

About N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 611990) has the molecular formula C20H23ClN2OS2 and a molecular weight of 407.00 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID611990
Molecular FormulaC20H23ClN2OS2
Molecular Weight407.00 g/mol
Exact Mass406.09
IUPAC NameN-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2OS2/c21-15-1-2-17-16(6-15)23-19(26-17)25-10-18(24)22-11-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24)
InChIKeyPCAJPLINOITFRY-UHFFFAOYSA-N
XLogP5.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.00
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2370003
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 23762047
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 5111057
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604657
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2350970
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2944571
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 611990) is N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is PCAJPLINOITFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS2/c21-15-1-2-17-16(6-15)23-19(26-17)25-10-18(24)22-11-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24).
What are the key properties of N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 407.00 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).