N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine

C20H27N3S — CID 19956170

IUPACN,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
SMILESCCCN(CCC)C1Cc2c(-c3nccs3)ccc3c2C(CN3)C1
InChIInChI=1S/C20H27N3S/c1-3-8-23(9-4-2)15-11-14-13-22-18-6-5-16(17(12-15)19(14)18)20-21-7-10-24-20/h5-7,10,14-15,22H,3-4,8-9,11-13H2,1-2H3
InChIKeyXFUGUKQQCFFOSM-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.76
Rot. Bonds6

About N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine

N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine (PubChem CID 19956170) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine.

Molecular Properties

Compound NameN,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
PubChem CID19956170
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC NameN,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
SMILESCCCN(CCC)C1Cc2c(-c3nccs3)ccc3c2C(CN3)C1
InChIInChI=1S/C20H27N3S/c1-3-8-23(9-4-2)15-11-14-13-22-18-6-5-16(17(12-15)19(14)18)20-21-7-10-24-20/h5-7,10,14-15,22H,3-4,8-9,11-13H2,1-2H3
InChIKeyXFUGUKQQCFFOSM-UHFFFAOYSA-N
XLogP4.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
The IUPAC name of N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine (CID 19956170) is N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine.
What is the SMILES notation for N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
The canonical SMILES for N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine is CCCN(CCC)C1Cc2c(-c3nccs3)ccc3c2C(CN3)C1.
What is the InChIKey of N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
The InChIKey is XFUGUKQQCFFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-3-8-23(9-4-2)15-11-14-13-22-18-6-5-16(17(12-15)19(14)18)20-21-7-10-24-20/h5-7,10,14-15,22H,3-4,8-9,11-13H2,1-2H3.
What are the key properties of N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine has a molecular weight of 341.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine is sourced from PubChem (CID 19956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).