1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea

C29H31N7O3S — CID 146874256

About 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea

1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea (PubChem CID 146874256) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea
• PubChem CID: 146874256
• Molecular Formula: C29H31N7O3S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea
• SMILES: O=C(NNC(=S)NC1N=C(c2ccccc2)c2ccccc2CC1=O)c1cn(CC2CC2)nc1N1CCOCC1
• InChI: InChI=1S/C29H31N7O3S/c37-24-16-21-8-4-5-9-22(21)25(20-6-2-1-3-7-20)30-26(24)31-29(40)33-32-28(38)23-18-36(17-19-10-11-19)34-27(23)35-12-14-39-15-13-35/h1-9,18-19,26H,10-17H2,(H,32,38)(H2,31,33,40)
• InChIKey: SPESTXZFVHXEKG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 112.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea?

The IUPAC name of 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea (CID 146874256) is 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea.

What is the SMILES notation for 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea?

The canonical SMILES for 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea is O=C(NNC(=S)NC1N=C(c2ccccc2)c2ccccc2CC1=O)c1cn(CC2CC2)nc1N1CCOCC1.

What is the InChIKey of 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea?

The InChIKey is SPESTXZFVHXEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S/c37-24-16-21-8-4-5-9-22(21)25(20-6-2-1-3-7-20)30-26(24)31-29(40)33-32-28(38)23-18-36(17-19-10-11-19)34-27(23)35-12-14-39-15-13-35/h1-9,18-19,26H,10-17H2,(H,32,38)(H2,31,33,40).

What are the key properties of 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea?

1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea has a molecular weight of 557.68 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea is sourced from PubChem (CID 146874256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).