1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea

C15H21N5O2S2 — CID 127991299

IUPAC1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
SMILESCc1ccsc1-c1nsc(NC(=O)NCCN2CCCOCC2)n1
InChIInChI=1S/C15H21N5O2S2/c1-11-3-10-23-12(11)13-17-15(24-19-13)18-14(21)16-4-6-20-5-2-8-22-9-7-20/h3,10H,2,4-9H2,1H3,(H2,16,17,18,19,21)
InChIKeyDEIZOGQMSQDIGB-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea

1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea (PubChem CID 127991299) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
PubChem CID127991299
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC Name1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
SMILESCc1ccsc1-c1nsc(NC(=O)NCCN2CCCOCC2)n1
InChIInChI=1S/C15H21N5O2S2/c1-11-3-10-23-12(11)13-17-15(24-19-13)18-14(21)16-4-6-20-5-2-8-22-9-7-20/h3,10H,2,4-9H2,1H3,(H2,16,17,18,19,21)
InChIKeyDEIZOGQMSQDIGB-UHFFFAOYSA-N
XLogP2.42
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3-Methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-(2,2,2-trifluoroethyl)urea
CID 121558897
4,4-difluoro-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]azepane-1-carboxamide
CID 132396800
1-[3-(3-Methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
CID 166220526
2-acetamido-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide
CID 75524360
1-(1-Methylpiperidin-4-yl)-3-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]urea
CID 75524377
N,N-diethyl-2-[[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]oxy]acetamide
CID 141841156
N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide
CID 46991028
N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 86790434
2-(Hydroxymethyl)-N-[3-(3-methylthiophen-2-YL)-1,2,4-thiadiazol-5-YL]pyrrolidine-1-carboxamide
CID 86796814
2-(Dimethylamino)-N-[3-(3-methylthiophen-2-YL)-1,2,4-thiadiazol-5-YL]acetamide
CID 86797134
(2R)-2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide
CID 97816982
(2S)-2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide
CID 97816983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
The IUPAC name of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea (CID 127991299) is 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
The canonical SMILES for 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea is Cc1ccsc1-c1nsc(NC(=O)NCCN2CCCOCC2)n1.
What is the InChIKey of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
The InChIKey is DEIZOGQMSQDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c1-11-3-10-23-12(11)13-17-15(24-19-13)18-14(21)16-4-6-20-5-2-8-22-9-7-20/h3,10H,2,4-9H2,1H3,(H2,16,17,18,19,21).
What are the key properties of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea?
1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea has a molecular weight of 367.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea is sourced from PubChem (CID 127991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).