5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C30H31N7O4S — CID 58091572

About 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 58091572) has the molecular formula C30H31N7O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 58091572
• Molecular Formula: C30H31N7O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.22
• IUPAC Name: 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2nc(C)ccc2[C@@H]3C(C)(C)C(=O)Nc2nnc(C(=O)NC)s2)cc1
• InChI: InChI=1S/C30H31N7O4S/c1-7-37(6)27(39)18-11-9-17(10-12-18)21-15-14-20-22(19-13-8-16(2)32-24(19)41-25(20)33-21)30(3,4)28(40)34-29-36-35-26(42-29)23(38)31-5/h8-15,22H,7H2,1-6H3,(H,31,38)(H,34,36,40)/t22-/m0/s1
• InChIKey: DAFHQAWOWCNNAQ-QFIPXVFZSA-N
• XLogP: 4.66
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 58091572) is 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2nc(C)ccc2[C@@H]3C(C)(C)C(=O)Nc2nnc(C(=O)NC)s2)cc1.

What is the InChIKey of 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is DAFHQAWOWCNNAQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31N7O4S/c1-7-37(6)27(39)18-11-9-17(10-12-18)21-15-14-20-22(19-13-8-16(2)32-24(19)41-25(20)33-21)30(3,4)28(40)34-29-36-35-26(42-29)23(38)31-5/h8-15,22H,7H2,1-6H3,(H,31,38)(H,34,36,40)/t22-/m0/s1.

What are the key properties of 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide?

5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 585.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]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-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 58091572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).