N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide

C13H14N4O2S — CID 72720007

IUPACN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide
SMILESO=C(Cn1cccc1)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C13H14N4O2S/c18-10(8-17-6-1-2-7-17)16-13-15-9-4-3-5-14-12(19)11(9)20-13/h1-2,6-7H,3-5,8H2,(H,14,19)(H,15,16,18)
InChIKeyAZPAURIIJOTYON-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.26
Rot. Bonds3

About N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide

N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide (PubChem CID 72720007) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide.

Molecular Properties

Compound NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide
PubChem CID72720007
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide
SMILESO=C(Cn1cccc1)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C13H14N4O2S/c18-10(8-17-6-1-2-7-17)16-13-15-9-4-3-5-14-12(19)11(9)20-13/h1-2,6-7H,3-5,8H2,(H,14,19)(H,15,16,18)
InChIKeyAZPAURIIJOTYON-UHFFFAOYSA-N
XLogP1.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-oxo-5,6,7,8-tetrahydro-4H-thiazolo[5,4-c]azepin-2-yl)-3-(thiophen-2-yl)urea
CID 71811033
4-methyl-N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxamide
CID 72719953
N-Methyl-4-(propan-2-YL)-2-(1H-pyrrol-1-YL)-1,3-thiazole-5-carboxamide
CID 53134337
N,4-Bis(propan-2-YL)-2-(1H-pyrrol-1-YL)-1,3-thiazole-5-carboxamide
CID 53134338
2-(1H-benzo[d]imidazol-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-4H-thiazolo[5,4-c]azepin-2-yl)acetamide
CID 72719960
N-(4-oxo-5,6,7,8-tetrahydro-4H-thiazolo[5,4-c]azepin-2-yl)quinoxaline-2-carboxamide
CID 72719985
N-[2-(dimethylamino)ethyl]-4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxamide
CID 20889826
N-cyclohexyl-4-propyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 20930809
8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554493
2-(3-isobutyl-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiazole-5-carboxamide
CID 57919746
4-methyl-2-[3-[2-(methylamino)-2-oxoethyl]-2-oxoimidazolidin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 57919927
4-methyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxamide
CID 20889814

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide?
The IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide (CID 72720007) is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide.
What is the SMILES notation for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide?
The canonical SMILES for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide is O=C(Cn1cccc1)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide?
The InChIKey is AZPAURIIJOTYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-10(8-17-6-1-2-7-17)16-13-15-9-4-3-5-14-12(19)11(9)20-13/h1-2,6-7H,3-5,8H2,(H,14,19)(H,15,16,18).
What are the key properties of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide?
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide has a molecular weight of 290.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-2-pyrrol-1-ylacetamide is sourced from PubChem (CID 72720007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).