(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C27H39N5O3S — CID 11866491

About (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 11866491) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 11866491
• Molecular Formula: C27H39N5O3S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(Nc4cccnc4)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C27H39N5O3S/c1-17(25(34)29-9-10-32-11-13-35-14-12-32)20-6-7-27(3)15-21-23(18(2)22(27)24(20)33)31-26(36-21)30-19-5-4-8-28-16-19/h4-5,8,16-18,20,22,24,33H,6-7,9-15H2,1-3H3,(H,29,34)(H,30,31)/t17-,18-,20-,22+,24-,27-/m0/s1
• InChIKey: VZILEDNGRLEACE-UTGMFCSKSA-N
• XLogP: 3.42
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 11866491) is (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The canonical SMILES for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(Nc4cccnc4)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The InChIKey is VZILEDNGRLEACE-UTGMFCSKSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-17(25(34)29-9-10-32-11-13-35-14-12-32)20-6-7-27(3)15-21-23(18(2)22(27)24(20)33)31-26(36-21)30-19-5-4-8-28-16-19/h4-5,8,16-18,20,22,24,33H,6-7,9-15H2,1-3H3,(H,29,34)(H,30,31)/t17-,18-,20-,22+,24-,27-/m0/s1.

What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 513.71 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 11866491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).