(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

C20H30N2O2S — CID 11866178

IUPAC(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESCCCCNc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C
InChIInChI=1S/C20H30N2O2S/c1-5-6-9-21-19-22-16-12(3)15-17-13(11(2)18(23)24-17)7-8-20(15,4)10-14(16)25-19/h11-13,15,17H,5-10H2,1-4H3,(H,21,22)/t11-,12-,13-,15+,17-,20-/m0/s1
InChIKeyYRUORLGMFQFMRZ-KSJRLTASSA-N
MW362.54 g/mol
LogP4.61
Rot. Bonds4

About (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (PubChem CID 11866178) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID11866178
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESCCCCNc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C
InChIInChI=1S/C20H30N2O2S/c1-5-6-9-21-19-22-16-12(3)15-17-13(11(2)18(23)24-17)7-8-20(15,4)10-14(16)25-19/h11-13,15,17H,5-10H2,1-4H3,(H,21,22)/t11-,12-,13-,15+,17-,20-/m0/s1
InChIKeyYRUORLGMFQFMRZ-KSJRLTASSA-N
XLogP4.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 11866178) is (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.
What is the SMILES notation for (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The canonical SMILES for (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is CCCCNc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@@H]2C.
What is the InChIKey of (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The InChIKey is YRUORLGMFQFMRZ-KSJRLTASSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-5-6-9-21-19-22-16-12(3)15-17-13(11(2)18(23)24-17)7-8-20(15,4)10-14(16)25-19/h11-13,15,17H,5-10H2,1-4H3,(H,21,22)/t11-,12-,13-,15+,17-,20-/m0/s1.
What are the key properties of (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
(3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one has a molecular weight of 362.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,10S,10aS,10bS)-8-(butylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 11866178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).