(2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

C24H39N3O2S — CID 44716648

IUPAC(2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H39N3O2S/c1-7-9-12-25-23-26-20-16(4)19-21(28)17(15(3)22(29)27(6)13-8-2)10-11-24(19,5)14-18(20)30-23/h8,15-17,19,21,28H,2,7,9-14H2,1,3-6H3,(H,25,26)/t15-,16-,17?,19+,21-,24-/m0/s1
InChIKeyDNQGGGGKIZJULK-XXFWXKGWSA-N
MW433.66 g/mol
LogP4.69
Rot. Bonds8

About (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

(2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 44716648) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
PubChem CID44716648
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC Name(2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H39N3O2S/c1-7-9-12-25-23-26-20-16(4)19-21(28)17(15(3)22(29)27(6)13-8-2)10-11-24(19,5)14-18(20)30-23/h8,15-17,19,21,28H,2,7,9-14H2,1,3-6H3,(H,25,26)/t15-,16-,17?,19+,21-,24-/m0/s1
InChIKeyDNQGGGGKIZJULK-XXFWXKGWSA-N
XLogP4.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 44716648) is (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is C=CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The InChIKey is DNQGGGGKIZJULK-XXFWXKGWSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-7-9-12-25-23-26-20-16(4)19-21(28)17(15(3)22(29)27(6)13-8-2)10-11-24(19,5)14-18(20)30-23/h8,15-17,19,21,28H,2,7,9-14H2,1,3-6H3,(H,25,26)/t15-,16-,17?,19+,21-,24-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
(2S)-2-[(4S,4aS,5S,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide has a molecular weight of 433.66 g/mol, XLogP of 4.69, 8 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,8aS)-2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 44716648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).