(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide

C27H39N3O2S — CID 162809576

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NCc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H39N3O2S/c1-6-30(7-2)25(32)17(3)20-13-14-27(5)15-21-23(18(4)22(27)24(20)31)29-26(33-21)28-16-19-11-9-8-10-12-19/h8-12,17-18,20,22,24,31H,6-7,13-16H2,1-5H3,(H,28,29)/t17-,18-,20+,22+,24-,27+/m0/s1
InChIKeyPTYHGPRKRJVNOI-KDBNAHRWSA-N
MW469.70 g/mol
LogP5.31
Rot. Bonds7

About (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide

(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide (PubChem CID 162809576) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
PubChem CID162809576
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NCc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H39N3O2S/c1-6-30(7-2)25(32)17(3)20-13-14-27(5)15-21-23(18(4)22(27)24(20)31)29-26(33-21)28-16-19-11-9-8-10-12-19/h8-12,17-18,20,22,24,31H,6-7,13-16H2,1-5H3,(H,28,29)/t17-,18-,20+,22+,24-,27+/m0/s1
InChIKeyPTYHGPRKRJVNOI-KDBNAHRWSA-N
XLogP5.31
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide (CID 162809576) is (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NCc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
The InChIKey is PTYHGPRKRJVNOI-KDBNAHRWSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-6-30(7-2)25(32)17(3)20-13-14-27(5)15-21-23(18(4)22(27)24(20)31)29-26(33-21)28-16-19-11-9-8-10-12-19/h8-12,17-18,20,22,24,31H,6-7,13-16H2,1-5H3,(H,28,29)/t17-,18-,20+,22+,24-,27+/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide?
(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide has a molecular weight of 469.70 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 162809576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).