N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide

C21H26N2O2S — CID 97023826

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide
SMILESCOCc1ccccc1CNC(=O)CN1CC[C@@H](C)Sc2ccccc21
InChIInChI=1S/C21H26N2O2S/c1-16-11-12-23(19-9-5-6-10-20(19)26-16)14-21(24)22-13-17-7-3-4-8-18(17)15-25-2/h3-10,16H,11-15H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyXEKYRWIEMAVJPH-MRXNPFEDSA-N
MW370.52 g/mol
LogP3.84
Rot. Bonds6

About N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide

N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 97023826) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide
PubChem CID97023826
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide
SMILESCOCc1ccccc1CNC(=O)CN1CC[C@@H](C)Sc2ccccc21
InChIInChI=1S/C21H26N2O2S/c1-16-11-12-23(19-9-5-6-10-20(19)26-16)14-21(24)22-13-17-7-3-4-8-18(17)15-25-2/h3-10,16H,11-15H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyXEKYRWIEMAVJPH-MRXNPFEDSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide (CID 97023826) is N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide is COCc1ccccc1CNC(=O)CN1CC[C@@H](C)Sc2ccccc21.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is XEKYRWIEMAVJPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-11-12-23(19-9-5-6-10-20(19)26-16)14-21(24)22-13-17-7-3-4-8-18(17)15-25-2/h3-10,16H,11-15H2,1-2H3,(H,22,24)/t16-/m1/s1.
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide?
N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 370.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 97023826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).