3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone

C20H25N3O4S2 — CID 37006753

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCSc3ccccc32)CC1
InChIInChI=1S/C20H25N3O4S2/c1-14-19(15(2)27-21-14)29(25,26)22-11-8-16(9-12-22)20(24)23-10-5-13-28-18-7-4-3-6-17(18)23/h3-4,6-7,16H,5,8-13H2,1-2H3
InChIKeyDEORQOOGVQIMLI-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.22
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone (PubChem CID 37006753) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
PubChem CID37006753
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCSc3ccccc32)CC1
InChIInChI=1S/C20H25N3O4S2/c1-14-19(15(2)27-21-14)29(25,26)22-11-8-16(9-12-22)20(24)23-10-5-13-28-18-7-4-3-6-17(18)23/h3-4,6-7,16H,5,8-13H2,1-2H3
InChIKeyDEORQOOGVQIMLI-UHFFFAOYSA-N
XLogP3.22
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzothiazin-4-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 55413240
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 18189913
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 17474178
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 46351948
[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 98333601
4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 110335350
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 3238897
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 7092142
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46351945
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 26688834

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone (CID 37006753) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCSc3ccccc32)CC1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
The InChIKey is DEORQOOGVQIMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-14-19(15(2)27-21-14)29(25,26)22-11-8-16(9-12-22)20(24)23-10-5-13-28-18-7-4-3-6-17(18)23/h3-4,6-7,16H,5,8-13H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 37006753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).