2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C22H25N3OS2 — CID 9048500

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c2ccccc2S1
InChIInChI=1S/C22H25N3OS2/c1-15-12-13-25(18-9-5-7-11-20(18)27-15)21(26)14-24(3)16(2)22-23-17-8-4-6-10-19(17)28-22/h4-11,15-16H,12-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyNWRFJECEBYIJPQ-CVEARBPZSA-N
MW411.60 g/mol
LogP5.21
Rot. Bonds4

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 9048500) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID9048500
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c2ccccc2S1
InChIInChI=1S/C22H25N3OS2/c1-15-12-13-25(18-9-5-7-11-20(18)27-15)21(26)14-24(3)16(2)22-23-17-8-4-6-10-19(17)28-22/h4-11,15-16H,12-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyNWRFJECEBYIJPQ-CVEARBPZSA-N
XLogP5.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone with MolForge

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Related Compounds

3-[(1S)-1-[methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
CID 52521499
1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 8802976
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone
CID 9047276
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 98753801
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8805035
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(cyclopentylcarbamoyl)acetamide
CID 9048067
N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 94635248
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 9048500) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is C[C@@H]1CCN(C(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c2ccccc2S1.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is NWRFJECEBYIJPQ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-15-12-13-25(18-9-5-7-11-20(18)27-15)21(26)14-24(3)16(2)22-23-17-8-4-6-10-19(17)28-22/h4-11,15-16H,12-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 411.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 9048500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).