N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide

C21H22N4O4S2 — CID 53084926

IUPACN-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide
SMILESO=C(CC1COc2cc(S(=O)(=O)N3CCCC3)ccc2N1)Nc1nc2ccccc2s1
InChIInChI=1S/C21H22N4O4S2/c26-20(24-21-23-17-5-1-2-6-19(17)30-21)11-14-13-29-18-12-15(7-8-16(18)22-14)31(27,28)25-9-3-4-10-25/h1-2,5-8,12,14,22H,3-4,9-11,13H2,(H,23,24,26)
InChIKeyNVNDDAZWCGHLDT-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.28
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide (PubChem CID 53084926) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide
PubChem CID53084926
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide
SMILESO=C(CC1COc2cc(S(=O)(=O)N3CCCC3)ccc2N1)Nc1nc2ccccc2s1
InChIInChI=1S/C21H22N4O4S2/c26-20(24-21-23-17-5-1-2-6-19(17)30-21)11-14-13-29-18-12-15(7-8-16(18)22-14)31(27,28)25-9-3-4-10-25/h1-2,5-8,12,14,22H,3-4,9-11,13H2,(H,23,24,26)
InChIKeyNVNDDAZWCGHLDT-UHFFFAOYSA-N
XLogP3.28
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064041
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 55624895
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4569770
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
1-acetyl-N-(1,3-benzothiazol-2-yl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 46344526
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide (CID 53084926) is N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide is O=C(CC1COc2cc(S(=O)(=O)N3CCCC3)ccc2N1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide?
The InChIKey is NVNDDAZWCGHLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c26-20(24-21-23-17-5-1-2-6-19(17)30-21)11-14-13-29-18-12-15(7-8-16(18)22-14)31(27,28)25-9-3-4-10-25/h1-2,5-8,12,14,22H,3-4,9-11,13H2,(H,23,24,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide has a molecular weight of 458.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide is sourced from PubChem (CID 53084926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).