2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone (PubChem CID 92698973) has the molecular formula C24H29N5OS2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone.

Molecular Properties

Compound Name	2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
PubChem CID	92698973
Molecular Formula	C24H29N5OS2
Molecular Weight	467.66 g/mol
Exact Mass	467.18
IUPAC Name	2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
SMILES	Nc1nnc(SCC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)s1
InChI	InChI=1S/C24H29N5OS2/c25-23-26-27-24(32-23)31-14-21(30)28-11-12-29-19-10-9-16(15-5-2-1-3-6-15)13-18(19)17-7-4-8-20(28)22(17)29/h9-10,13,15,20H,1-8,11-12,14H2,(H2,25,26)/t20-/m1/s1
InChIKey	JRFCPGAYMVEZSE-HXUWFJFHSA-N
XLogP	5.13
TPSA	77.04 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone (CID 92698973) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone is Nc1nnc(SCC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)s1.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone?

The InChIKey is JRFCPGAYMVEZSE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N5OS2/c25-23-26-27-24(32-23)31-14-21(30)28-11-12-29-19-10-9-16(15-5-2-1-3-6-15)13-18(19)17-7-4-8-20(28)22(17)29/h9-10,13,15,20H,1-8,11-12,14H2,(H2,25,26)/t20-/m1/s1.

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone has a molecular weight of 467.66 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone is sourced from PubChem (CID 92698973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).