N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide

C27H36FN3O4S — CID 7051070

IUPACN-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
SMILESCCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C27H36FN3O4S/c1-5-31(6-2)22(34)13-18-23-19(14-20-26(18,3)12-11-21(33)27(20,4)15-32)36-25(29-23)30-24(35)16-7-9-17(28)10-8-16/h7-10,18,20-21,32-33H,5-6,11-15H2,1-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1
InChIKeyDQLLDCMRLLJJJD-BWSFKYGTSA-N
MW517.67 g/mol
LogP4.21
Rot. Bonds7

About N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide

N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide (PubChem CID 7051070) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
PubChem CID7051070
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
SMILESCCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C27H36FN3O4S/c1-5-31(6-2)22(34)13-18-23-19(14-20-26(18,3)12-11-21(33)27(20,4)15-32)36-25(29-23)30-24(35)16-7-9-17(28)10-8-16/h7-10,18,20-21,32-33H,5-6,11-15H2,1-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1
InChIKeyDQLLDCMRLLJJJD-BWSFKYGTSA-N
XLogP4.21
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide (CID 7051070) is N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide is CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide?
The InChIKey is DQLLDCMRLLJJJD-BWSFKYGTSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-5-31(6-2)22(34)13-18-23-19(14-20-26(18,3)12-11-21(33)27(20,4)15-32)36-25(29-23)30-24(35)16-7-9-17(28)10-8-16/h7-10,18,20-21,32-33H,5-6,11-15H2,1-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide?
N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide has a molecular weight of 517.67 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 7051070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).