1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C14H17N3OS2 — CID 119417999

IUPAC1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CCCNCC1
InChIInChI=1S/C14H17N3OS2/c18-13(17-6-2-4-15-5-7-17)9-11-10-20-14(16-11)12-3-1-8-19-12/h1,3,8,10,15H,2,4-7,9H2
InChIKeyPSZXPAALKDXVKF-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.24
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 119417999) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID119417999
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CCCNCC1
InChIInChI=1S/C14H17N3OS2/c18-13(17-6-2-4-15-5-7-17)9-11-10-20-14(16-11)12-3-1-8-19-12/h1,3,8,10,15H,2,4-7,9H2
InChIKeyPSZXPAALKDXVKF-UHFFFAOYSA-N
XLogP2.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119415665
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 39348799
2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 16562777

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 119417999) is 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccs2)n1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is PSZXPAALKDXVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c18-13(17-6-2-4-15-5-7-17)9-11-10-20-14(16-11)12-3-1-8-19-12/h1,3,8,10,15H,2,4-7,9H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 307.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 119417999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).