N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C16H21N5OS2 — CID 167898404

IUPACN-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCc1ccsc1-c1nsc(NC(=O)N2CCCN3CCCC3C2)n1
InChIInChI=1S/C16H21N5OS2/c1-11-5-9-23-13(11)14-17-15(24-19-14)18-16(22)21-8-3-7-20-6-2-4-12(20)10-21/h5,9,12H,2-4,6-8,10H2,1H3,(H,17,18,19,22)
InChIKeyVURWEBAGYXUFSR-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.28
Rot. Bonds2

About N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 167898404) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID167898404
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC NameN-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCc1ccsc1-c1nsc(NC(=O)N2CCCN3CCCC3C2)n1
InChIInChI=1S/C16H21N5OS2/c1-11-5-9-23-13(11)14-17-15(24-19-14)18-16(22)21-8-3-7-20-6-2-4-12(20)10-21/h5,9,12H,2-4,6-8,10H2,1H3,(H,17,18,19,22)
InChIKeyVURWEBAGYXUFSR-UHFFFAOYSA-N
XLogP3.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

4,4-difluoro-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]azepane-1-carboxamide
CID 132396800
1-[3-[5-(Azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea
CID 18699943
1-(1-Methylpiperidin-4-yl)-3-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]urea
CID 75524377
N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide
CID 46991028
1-Benzyl-1-propyl-3-(3-thiophen-3-yl-1,2,4-thiadiazol-5-yl)urea
CID 75457774
2-(Hydroxymethyl)-N-[3-(3-methylthiophen-2-YL)-1,2,4-thiadiazol-5-YL]pyrrolidine-1-carboxamide
CID 86796814
(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
3-methyl-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 127902016
4-[acetyl(methyl)amino]-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
CID 127902045
1-[3-(3-Methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
CID 127991299
6-methyl-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1-oxo-1,4-thiazepane-4-carboxamide
CID 137867068

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 167898404) is N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is Cc1ccsc1-c1nsc(NC(=O)N2CCCN3CCCC3C2)n1.
What is the InChIKey of N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is VURWEBAGYXUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-11-5-9-23-13(11)14-17-15(24-19-14)18-16(22)21-8-3-7-20-6-2-4-12(20)10-21/h5,9,12H,2-4,6-8,10H2,1H3,(H,17,18,19,22).
What are the key properties of N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 167898404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).