N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide

C30H35N5O2S — CID 5007630

About N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide

N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide (PubChem CID 5007630) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
• PubChem CID: 5007630
• Molecular Formula: C30H35N5O2S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
• SMILES: CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1
• InChI: InChI=1S/C30H35N5O2S/c1-35(2)24-10-8-23(9-11-24)27-33-34-29(38-27)32-26(36)25(15-19-6-4-3-5-7-19)31-28(37)30-16-20-12-21(17-30)14-22(13-20)18-30/h3-11,20-22,25H,12-18H2,1-2H3,(H,31,37)(H,32,34,36)
• InChIKey: FSOVUFXSBLDRKA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?

The IUPAC name of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide (CID 5007630) is N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide is CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1.

What is the InChIKey of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?

The InChIKey is FSOVUFXSBLDRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-35(2)24-10-8-23(9-11-24)27-33-34-29(38-27)32-26(36)25(15-19-6-4-3-5-7-19)31-28(37)30-16-20-12-21(17-30)14-22(13-20)18-30/h3-11,20-22,25H,12-18H2,1-2H3,(H,31,37)(H,32,34,36).

What are the key properties of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?

N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 5007630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).