N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C20H21F3N2OS2 — CID 2944571

IUPACN-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(C(F)(F)F)ccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21F3N2OS2/c21-20(22,23)14-1-2-16-15(6-14)24-18(28-16)27-10-17(26)25-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,25,26)
InChIKeyKGQPZRMACOTJLQ-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.49
Rot. Bonds4

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

N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 2944571) has the molecular formula C20H21F3N2OS2 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID2944571
Molecular FormulaC20H21F3N2OS2
Molecular Weight426.53 g/mol
Exact Mass426.10
IUPAC NameN-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(C(F)(F)F)ccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21F3N2OS2/c21-20(22,23)14-1-2-16-15(6-14)24-18(28-16)27-10-17(26)25-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,25,26)
InChIKeyKGQPZRMACOTJLQ-UHFFFAOYSA-N
XLogP5.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1301484
N-(1-adamantyl)-2-[(4-oxo-1,3-benzothiazin-2-yl)sulfanyl]acetamide
CID 4918880
N-(3-cyanothiophen-2-yl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 155946419
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 611990
2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
CID 19782677
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 54520275
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
N-(1-adamantyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1301353
S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate
CID 57237231
N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide
CID 99773763

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 2944571) is N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2cc(C(F)(F)F)ccc2s1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KGQPZRMACOTJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS2/c21-20(22,23)14-1-2-16-15(6-14)24-18(28-16)27-10-17(26)25-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,25,26).
What are the key properties of N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 426.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2944571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).