2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C29H27FN6O4S — CID 58091567

IUPAC2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc1[C@H]2C(C)(C)C(=O)Nc1nncs1
InChIInChI=1S/C29H27FN6O4S/c1-16-4-6-19-23(29(2,3)27(38)34-28-35-31-15-41-28)20-8-9-22(33-25(20)40-24(19)32-16)17-5-7-18(21(30)14-17)26(37)36-10-12-39-13-11-36/h4-9,14-15,23H,10-13H2,1-3H3,(H,34,35,38)/t23-/m0/s1
InChIKeyKDSXZYADLANRLZ-QHCPKHFHSA-N
MW574.64 g/mol
LogP4.82
Rot. Bonds5

About 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 58091567) has the molecular formula C29H27FN6O4S and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID58091567
Molecular FormulaC29H27FN6O4S
Molecular Weight574.64 g/mol
Exact Mass574.18
IUPAC Name2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc1[C@H]2C(C)(C)C(=O)Nc1nncs1
InChIInChI=1S/C29H27FN6O4S/c1-16-4-6-19-23(29(2,3)27(38)34-28-35-31-15-41-28)20-8-9-22(33-25(20)40-24(19)32-16)17-5-7-18(21(30)14-17)26(37)36-10-12-39-13-11-36/h4-9,14-15,23H,10-13H2,1-3H3,(H,34,35,38)/t23-/m0/s1
InChIKeyKDSXZYADLANRLZ-QHCPKHFHSA-N
XLogP4.82
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 58091567) is 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is Cc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc1[C@H]2C(C)(C)C(=O)Nc1nncs1.
What is the InChIKey of 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KDSXZYADLANRLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27FN6O4S/c1-16-4-6-19-23(29(2,3)27(38)34-28-35-31-15-41-28)20-8-9-22(33-25(20)40-24(19)32-16)17-5-7-18(21(30)14-17)26(37)36-10-12-39-13-11-36/h4-9,14-15,23H,10-13H2,1-3H3,(H,34,35,38)/t23-/m0/s1.
What are the key properties of 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 574.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 58091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).