N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide

C19H22N2OS — CID 97230729

IUPACN-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide
SMILESCNC(=O)c1cccc(CN[C@@H]2CSCCc3ccccc32)c1
InChIInChI=1S/C19H22N2OS/c1-20-19(22)16-7-4-5-14(11-16)12-21-18-13-23-10-9-15-6-2-3-8-17(15)18/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,20,22)/t18-/m1/s1
InChIKeyGJWPMCWPNSPSMG-GOSISDBHSA-N
MW326.47 g/mol
LogP3.17
Rot. Bonds4

About N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide

N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide (PubChem CID 97230729) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide
PubChem CID97230729
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC NameN-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide
SMILESCNC(=O)c1cccc(CN[C@@H]2CSCCc3ccccc32)c1
InChIInChI=1S/C19H22N2OS/c1-20-19(22)16-7-4-5-14(11-16)12-21-18-13-23-10-9-15-6-2-3-8-17(15)18/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,20,22)/t18-/m1/s1
InChIKeyGJWPMCWPNSPSMG-GOSISDBHSA-N
XLogP3.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide?
The IUPAC name of N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide (CID 97230729) is N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide is CNC(=O)c1cccc(CN[C@@H]2CSCCc3ccccc32)c1.
What is the InChIKey of N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide?
The InChIKey is GJWPMCWPNSPSMG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-20-19(22)16-7-4-5-14(11-16)12-21-18-13-23-10-9-15-6-2-3-8-17(15)18/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,20,22)/t18-/m1/s1.
What are the key properties of N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide?
N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide has a molecular weight of 326.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide is sourced from PubChem (CID 97230729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).