6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

C18H19N3S2 — CID 173249999

IUPAC6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
SMILESNc1nc2c(s1)CCN(CC=Cc1ccc3ccscc1-3)CC2
InChIInChI=1S/C18H19N3S2/c19-18-20-16-5-9-21(10-6-17(16)23-18)8-1-2-13-3-4-14-7-11-22-12-15(13)14/h1-4,7,11-12H,5-6,8-10H2,(H2,19,20)
InChIKeyWFFARUXYDVEKBB-UHFFFAOYSA-N
MW341.51 g/mol
LogP4.01
Rot. Bonds3

About 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (PubChem CID 173249999) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
PubChem CID173249999
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
SMILESNc1nc2c(s1)CCN(CC=Cc1ccc3ccscc1-3)CC2
InChIInChI=1S/C18H19N3S2/c19-18-20-16-5-9-21(10-6-17(16)23-18)8-1-2-13-3-4-14-7-11-22-12-15(13)14/h1-4,7,11-12H,5-6,8-10H2,(H2,19,20)
InChIKeyWFFARUXYDVEKBB-UHFFFAOYSA-N
XLogP4.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The IUPAC name of 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (CID 173249999) is 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.
What is the SMILES notation for 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The canonical SMILES for 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is Nc1nc2c(s1)CCN(CC=Cc1ccc3ccscc1-3)CC2.
What is the InChIKey of 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The InChIKey is WFFARUXYDVEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c19-18-20-16-5-9-21(10-6-17(16)23-18)8-1-2-13-3-4-14-7-11-22-12-15(13)14/h1-4,7,11-12H,5-6,8-10H2,(H2,19,20).
What are the key properties of 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine has a molecular weight of 341.51 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is sourced from PubChem (CID 173249999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).