1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one

C23H23N3OS — CID 3841398

IUPAC1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
SMILESCc1nc(CN2CCCN(C(=O)C#Cc3cccc4ccccc34)CC2)cs1
InChIInChI=1S/C23H23N3OS/c1-18-24-21(17-28-18)16-25-12-5-13-26(15-14-25)23(27)11-10-20-8-4-7-19-6-2-3-9-22(19)20/h2-4,6-9,17H,5,12-16H2,1H3
InChIKeyLQXPKUTWZJRXCM-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.69
Rot. Bonds2

About 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one (PubChem CID 3841398) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
PubChem CID3841398
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
SMILESCc1nc(CN2CCCN(C(=O)C#Cc3cccc4ccccc34)CC2)cs1
InChIInChI=1S/C23H23N3OS/c1-18-24-21(17-28-18)16-25-12-5-13-26(15-14-25)23(27)11-10-20-8-4-7-19-6-2-3-9-22(19)20/h2-4,6-9,17H,5,12-16H2,1H3
InChIKeyLQXPKUTWZJRXCM-UHFFFAOYSA-N
XLogP3.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3778508
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 51308016
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717
3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
2,3-dihydro-1H-inden-5-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470789

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
The IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one (CID 3841398) is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one is Cc1nc(CN2CCCN(C(=O)C#Cc3cccc4ccccc34)CC2)cs1.
What is the InChIKey of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
The InChIKey is LQXPKUTWZJRXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-18-24-21(17-28-18)16-25-12-5-13-26(15-14-25)23(27)11-10-20-8-4-7-19-6-2-3-9-22(19)20/h2-4,6-9,17H,5,12-16H2,1H3.
What are the key properties of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one has a molecular weight of 389.52 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one is sourced from PubChem (CID 3841398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).