2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide

C22H25N3O2S2 — CID 43011478

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)NCC1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C22H25N3O2S2/c26-21(15-28-16-22-24-19-8-4-5-9-20(19)29-22)23-12-18-14-25(10-11-27-18)13-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26)
InChIKeyKOIKDDYJMKBICA-UHFFFAOYSA-N
MW427.60 g/mol
LogP3.55
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide (PubChem CID 43011478) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
PubChem CID43011478
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)NCC1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C22H25N3O2S2/c26-21(15-28-16-22-24-19-8-4-5-9-20(19)29-22)23-12-18-14-25(10-11-27-18)13-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26)
InChIKeyKOIKDDYJMKBICA-UHFFFAOYSA-N
XLogP3.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 25495540
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468
CID 59866910
CID 59866910
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24576237
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 24578468
2-anilino-N-[(4-benzylmorpholin-2-yl)methyl]acetamide;dihydrochloride
CID 119829861
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 39472023
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 8504076
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24558747
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 39472038

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide (CID 43011478) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide is O=C(CSCc1nc2ccccc2s1)NCC1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide?
The InChIKey is KOIKDDYJMKBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c26-21(15-28-16-22-24-19-8-4-5-9-20(19)29-22)23-12-18-14-25(10-11-27-18)13-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide has a molecular weight of 427.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide is sourced from PubChem (CID 43011478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).