1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone

C27H31N3O3S — CID 42861924

IUPAC1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCOC(CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C27H31N3O3S/c31-26(18-25-7-3-16-34-25)30-14-15-33-24(20-30)19-28-10-4-11-29(13-12-28)27(32)23-9-8-21-5-1-2-6-22(21)17-23/h1-3,5-9,16-17,24H,4,10-15,18-20H2
InChIKeyORNBPOHXAVNLGR-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone

1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone (PubChem CID 42861924) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone
PubChem CID42861924
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCOC(CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C27H31N3O3S/c31-26(18-25-7-3-16-34-25)30-14-15-33-24(20-30)19-28-10-4-11-29(13-12-28)27(32)23-9-8-21-5-1-2-6-22(21)17-23/h1-3,5-9,16-17,24H,4,10-15,18-20H2
InChIKeyORNBPOHXAVNLGR-UHFFFAOYSA-N
XLogP3.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

naphthalen-2-yl-[4-[[(2S)-4-(thiophene-2-carbonyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338782
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
CID 46059870
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108543938
1-[4-[[4-(3,4-dichlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861511
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone (CID 42861924) is 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCOC(CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)C1.
What is the InChIKey of 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is ORNBPOHXAVNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-26(18-25-7-3-16-34-25)30-14-15-33-24(20-30)19-28-10-4-11-29(13-12-28)27(32)23-9-8-21-5-1-2-6-22(21)17-23/h1-3,5-9,16-17,24H,4,10-15,18-20H2.
What are the key properties of 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone?
1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 477.63 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 42861924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).