(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide

C17H27N3O2S — CID 124941705

IUPAC(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccsc2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H27N3O2S/c1-18-17(21)15-11-19(10-14-4-9-23-13-14)5-6-20(12-15)16-2-7-22-8-3-16/h4,9,13,15-16H,2-3,5-8,10-12H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyAPEDYBGETIUNEV-OAHLLOKOSA-N
MW337.49 g/mol
LogP1.41
Rot. Bonds4

About (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide

(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide (PubChem CID 124941705) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide
PubChem CID124941705
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccsc2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H27N3O2S/c1-18-17(21)15-11-19(10-14-4-9-23-13-14)5-6-20(12-15)16-2-7-22-8-3-16/h4,9,13,15-16H,2-3,5-8,10-12H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyAPEDYBGETIUNEV-OAHLLOKOSA-N
XLogP1.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide (CID 124941705) is (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccsc2)CCN(C2CCOCC2)C1.
What is the InChIKey of (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is APEDYBGETIUNEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-18-17(21)15-11-19(10-14-4-9-23-13-14)5-6-20(12-15)16-2-7-22-8-3-16/h4,9,13,15-16H,2-3,5-8,10-12H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide?
(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124941705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).