2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C20H21N3O3S3 — CID 4569770

IUPAC2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C20H21N3O3S3/c24-19(14-27-13-15-6-2-1-3-7-15)22-20-21-17-9-8-16(12-18(17)28-20)29(25,26)23-10-4-5-11-23/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,22,24)
InChIKeyNRRWUJJTOZBCQM-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.95
Rot. Bonds7

About 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4569770) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID4569770
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC Name2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C20H21N3O3S3/c24-19(14-27-13-15-6-2-1-3-7-15)22-20-21-17-9-8-16(12-18(17)28-20)29(25,26)23-10-4-5-11-23/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,22,24)
InChIKeyNRRWUJJTOZBCQM-UHFFFAOYSA-N
XLogP3.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 55624895
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 38931534
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 4569770) is 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide is O=C(CSCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.
What is the InChIKey of 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NRRWUJJTOZBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c24-19(14-27-13-15-6-2-1-3-7-15)22-20-21-17-9-8-16(12-18(17)28-20)29(25,26)23-10-4-5-11-23/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,22,24).
What are the key properties of 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 447.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4569770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).