N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide

C23H27FN4O3S2 — CID 41075544

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O3S2/c1-17(23-25-20-6-3-4-7-21(20)32-23)26(2)22(29)16-27-12-5-13-28(15-14-27)33(30,31)19-10-8-18(24)9-11-19/h3-4,6-11,17H,5,12-16H2,1-2H3/t17-/m1/s1
InChIKeyJHKWCFNZWKDXKI-QGZVFWFLSA-N
MW490.63 g/mol
LogP3.35
Rot. Bonds6

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide (PubChem CID 41075544) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide
PubChem CID41075544
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O3S2/c1-17(23-25-20-6-3-4-7-21(20)32-23)26(2)22(29)16-27-12-5-13-28(15-14-27)33(30,31)19-10-8-18(24)9-11-19/h3-4,6-11,17H,5,12-16H2,1-2H3/t17-/m1/s1
InChIKeyJHKWCFNZWKDXKI-QGZVFWFLSA-N
XLogP3.35
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747656
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CID 11931564
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 25498305
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 9030317
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8786544
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 30637872
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 41202197
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 24571413
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide (CID 41075544) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide?
The InChIKey is JHKWCFNZWKDXKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-17(23-25-20-6-3-4-7-21(20)32-23)26(2)22(29)16-27-12-5-13-28(15-14-27)33(30,31)19-10-8-18(24)9-11-19/h3-4,6-11,17H,5,12-16H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide has a molecular weight of 490.63 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 41075544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).