N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide

C20H27N3O3S2 — CID 110248522

IUPACN-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
SMILESCc1nc(CC(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)cs1
InChIInChI=1S/C20H27N3O3S2/c1-16-21-18(14-27-16)13-20(24)23-11-6-9-19(10-12-23)22(2)28(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,14,19H,6,9-13,15H2,1-2H3
InChIKeyMZQBINTYLJIENX-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.84
Rot. Bonds6

About N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide

N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide (PubChem CID 110248522) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
PubChem CID110248522
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
SMILESCc1nc(CC(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)cs1
InChIInChI=1S/C20H27N3O3S2/c1-16-21-18(14-27-16)13-20(24)23-11-6-9-19(10-12-23)22(2)28(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,14,19H,6,9-13,15H2,1-2H3
InChIKeyMZQBINTYLJIENX-UHFFFAOYSA-N
XLogP2.84
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
CID 92635079
N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248479
1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45171451
N-benzyl-2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 30457204
2-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92633969
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 70716310
1-(4-benzylpiperidin-1-yl)-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386760
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340
1-[3-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 127251276
N-benzyl-N-methyl-2-[(3S,4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-phenoxypiperidin-3-yl]acetamide
CID 110078014
1-[(3R)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95810408

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide (CID 110248522) is N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide is Cc1nc(CC(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)cs1.
What is the InChIKey of N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is MZQBINTYLJIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-16-21-18(14-27-16)13-20(24)23-11-6-9-19(10-12-23)22(2)28(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,14,19H,6,9-13,15H2,1-2H3.
What are the key properties of N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 421.59 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 110248522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).